potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate

C19H30KNO6S — CID 88737186

IUPACpotassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate
SMILESO=C([O-])c1ccc(NCCCCCCCCCCCO)cc1CS(=O)(=O)O.[K+]
InChIInChI=1S/C19H31NO6S.K/c21-13-9-7-5-3-1-2-4-6-8-12-20-17-10-11-18(19(22)23)16(14-17)15-27(24,25)26;/h10-11,14,20-21H,1-9,12-13,15H2,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyFPRQJIWUUGTAQT-UHFFFAOYSA-M
MW439.62 g/mol
LogP-0.64
Rot. Bonds15

About potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate

potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate (PubChem CID 88737186) has the molecular formula C19H30KNO6S and a molecular weight of 439.62 g/mol. Its IUPAC name is potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate.

Molecular Properties

Compound Namepotassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate
PubChem CID88737186
Molecular FormulaC19H30KNO6S
Molecular Weight439.62 g/mol
Exact Mass439.14
IUPAC Namepotassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate
SMILESO=C([O-])c1ccc(NCCCCCCCCCCCO)cc1CS(=O)(=O)O.[K+]
InChIInChI=1S/C19H31NO6S.K/c21-13-9-7-5-3-1-2-4-6-8-12-20-17-10-11-18(19(22)23)16(14-17)15-27(24,25)26;/h10-11,14,20-21H,1-9,12-13,15H2,(H,22,23)(H,24,25,26);/q;+1/p-1
InChIKeyFPRQJIWUUGTAQT-UHFFFAOYSA-M
XLogP-0.64
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 6625011
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
4-(10-Undecenylamino)benzoic acid
CID 20482503
4-(15-Carboxypentadecylamino)benzoic acid
CID 10295293
4-Hexadecylaminophthalic acid
CID 20297292
4-(6-Mercaptohexadecylamino)benzoic acid
CID 20482497
4-[11-(n-Butylthio)undecylamino]benzoic acid
CID 20482501
4-(6-Hydroxyhexadecylamino)benzoic acid
CID 20482513
4-(11-Hydroxyundecylamino)benzoic acid
CID 20482525
4-(16-Sulfanylhexadecylamino)benzoic acid
CID 20482575
4-(11-Mercaptoundecylamino)benzoic acid
CID 20482587
4-(Hexadecylamino)-2-methylbenzoic acid
CID 20536489

Frequently Asked Questions

What is the IUPAC name of potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate?
The IUPAC name of potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate (CID 88737186) is potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate.
What is the SMILES notation for potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate?
The canonical SMILES for potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate is O=C([O-])c1ccc(NCCCCCCCCCCCO)cc1CS(=O)(=O)O.[K+].
What is the InChIKey of potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate?
The InChIKey is FPRQJIWUUGTAQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31NO6S.K/c21-13-9-7-5-3-1-2-4-6-8-12-20-17-10-11-18(19(22)23)16(14-17)15-27(24,25)26;/h10-11,14,20-21H,1-9,12-13,15H2,(H,22,23)(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate?
potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate has a molecular weight of 439.62 g/mol, XLogP of -0.64, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(11-hydroxyundecylamino)-2-(sulfomethyl)benzoate is sourced from PubChem (CID 88737186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).