N-[4-(hexadecylamino)benzoyl]-2-aminoethanesulfonic acid

HCID 20437369

Notes Reactions

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Basic information

CAS: 69876-89-7
Standard SMILES: CCCCCCCCCCCCCCCCNc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIKey: BILNUQCYDUNGEQ-UHFFFAOYSA-N
Molecular formula: C25H44N2O4S
Average molar mass: 468.7 g/mol
Monoisotopic mass: 468.30217889

Names & identifiers

Preferred name: N-[4-(hexadecylamino)benzoyl]-2-aminoethanesulfonic acid
IUPAC: 2-[[4-(hexadecylamino)benzoyl]amino]ethanesulfonic acid

Names & synonyms

CHEMBL30934N-[4-(hexadecylamino)benzoyl]-2-aminoethanesulfonic acidSCHEMBL11066925BILNUQCYDUNGEQ-UHFFFAOYSA-NDTXSID30120658369876-89-72-[4-(Hexadecylamino)benzamido]ethane-1-sulfonic acid2-[[4-(hexadecylamino)benzoyl]amino]ethanesulfonic acid

Database identifiers

CAS: 69876-89-7
PubChem CID: 20437369
DTXSID: DTXSID301206583
ChEMBL: CHEMBL30934

Properties

Computed structural properties

XLogP: 7.8
Topological polar surface area: 104 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 20
Heavy atoms: 32
Formal charge: 0
Complexity: 555

Related reactions

2 records

New reaction record

HRID 1980190As productuspto-grants-1984_11

HRID 2163789As productuspto-grants-1979_01

Compound notes

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