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2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexanamine
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ChemBase ID:
133287
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Molecular Formular:
C24H37N3O4S
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Molecular Mass:
463.63328
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Monoisotopic Mass:
463.25047768
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SMILES and InChIs
SMILES:
CCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.CCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C18H24N2O4S.C6H13N/c1-4-5-10-15(18(21)22)19-25(23,24)17-12-7-8-13-14(17)9-6-11-16(13)20(2)3;7-6-4-2-1-3-5-6/h6-9,11-12,15,19H,4-5,10H2,1-3H3,(H,21,22);6H,1-5,7H2
InChIKey:
WRZSGEVGMAPVCB-UHFFFAOYSA-N
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Cite this record
CBID:133287 http://www.chembase.cn/molecule-133287.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexanamine
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IUPAC Traditional name
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexylamine
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Synonyms
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Dansyl-DL-norleucine cyclohexylammonium salt
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4686549
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.3409545
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LogD (pH = 7.4)
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-0.009459514
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Log P
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2.0503988
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Molar Refractivity
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98.2959 cm3
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Polarizability
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39.48792 Å3
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Polar Surface Area
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86.71 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Storage Temperature
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-20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent