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42808-13-9 molecular structure
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexanamine

ChemBase ID: 131171
Molecular Formular: C23H35N3O4S2
Molecular Mass: 481.6717
Monoisotopic Mass: 481.20689862
SMILES and InChIs

SMILES:
CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCSC)C(=O)O.C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.CSCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C17H22N2O4S2.C6H13N/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3;7-6-4-2-1-3-5-6/h4-9,14,18H,10-11H2,1-3H3,(H,20,21);6H,1-5,7H2
InChIKey:
JVYRCTROPFAGGR-UHFFFAOYSA-N

Cite this record

CBID:131171 http://www.chembase.cn/molecule-131171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexanamine
IUPAC Traditional name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoic acid; cyclohexylamine
Synonyms
Dansyl-DL-methionine cyclohexylammonium salt
CAS Number
42808-13-9
MDL Number
MFCD00625369
PubChem SID
162225449
PubChem CID
46786028

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 46786028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4018352  H Acceptors
H Donor LogD (pH = 5.5) 0.51678413 
LogD (pH = 7.4) -0.7894367  Log P 1.239813 
Molar Refractivity 101.6586 cm3 Polarizability 40.71103 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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