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84540-65-8 molecular structure
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexanamine

ChemBase ID: 133287
Molecular Formular: C24H37N3O4S
Molecular Mass: 463.63328
Monoisotopic Mass: 463.25047768
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

Cite this record

CBID:133287 http://www.chembase.cn/molecule-133287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexanamine
IUPAC Traditional name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; cyclohexylamine
Synonyms
Dansyl-DL-norleucine cyclohexylammonium salt
CAS Number
84540-65-8
EC Number
283-160-6
MDL Number
MFCD08528356
PubChem SID
162227564
PubChem CID
44134654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 44134654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4686549  H Acceptors
H Donor LogD (pH = 5.5) 1.3409545 
LogD (pH = 7.4) -0.009459514  Log P 2.0503988 
Molar Refractivity 98.2959 cm3 Polarizability 39.48792 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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