3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate

C29H27N2O7S- — CID 140963407

IUPAC3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate
SMILESO=C(O)CCCN(CCCS(=O)(=O)[O-])c1ccc(-c2c([O-])c(=[N+](c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H28N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17H,7-8,13,18-20H2,(H2-,32,33,34,35,36,37,38)/p-1
InChIKeyUKWRAORCBCLYPK-UHFFFAOYSA-M
MW547.61 g/mol
LogP2.71
Rot. Bonds12

About 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate

3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate (PubChem CID 140963407) has the molecular formula C29H27N2O7S- and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate
PubChem CID140963407
Molecular FormulaC29H27N2O7S-
Molecular Weight547.61 g/mol
Exact Mass547.15
IUPAC Name3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate
SMILESO=C(O)CCCN(CCCS(=O)(=O)[O-])c1ccc(-c2c([O-])c(=[N+](c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H28N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17H,7-8,13,18-20H2,(H2-,32,33,34,35,36,37,38)/p-1
InChIKeyUKWRAORCBCLYPK-UHFFFAOYSA-M
XLogP2.71
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate 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-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate
CID 101371952
4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid
CID 140963370
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
4-(N-ethylanilino)butanoic acid
CID 11390560
3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
CID 157053237
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
4-[N-(2-pyridin-3-ylethyl)anilino]butanoic acid
CID 63262572
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate?
The IUPAC name of 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate (CID 140963407) is 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate.
What is the SMILES notation for 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate?
The canonical SMILES for 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate is O=C(O)CCCN(CCCS(=O)(=O)[O-])c1ccc(-c2c([O-])c(=[N+](c3ccccc3)c3ccccc3)c2=O)cc1.
What is the InChIKey of 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate?
The InChIKey is UKWRAORCBCLYPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17H,7-8,13,18-20H2,(H2-,32,33,34,35,36,37,38)/p-1.
What are the key properties of 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate?
3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate has a molecular weight of 547.61 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate is sourced from PubChem (CID 140963407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).