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76563-40-1 molecular structure
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6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 132887
Molecular Formular: C30H47N3O4S
Molecular Mass: 545.77688
Monoisotopic Mass: 545.328728
SMILES and InChIs

SMILES:
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC(=O)O.C1CCC(CC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.OC(=O)CCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C18H24N2O4S.C12H23N/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)25(23,24)19-13-5-3-4-12-18(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-11,19H,3-5,12-13H2,1-2H3,(H,21,22);11-13H,1-10H2
InChIKey:
RCCLNMQIGRLBGM-UHFFFAOYSA-N

Cite this record

CBID:132887 http://www.chembase.cn/molecule-132887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; dicha
Synonyms
Dansyl-ε-aminocaproic acid (dicyclohexylammonium) salt
CAS Number
76563-40-1
PubChem SID
162227164
PubChem CID
71308606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D0143 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6764479  H Acceptors
H Donor LogD (pH = 5.5) 0.98340356 
LogD (pH = 7.4) -0.49544448  Log P 1.6336253 
Molar Refractivity 98.7324 cm3 Polarizability 39.487995 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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

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