4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid

C36H40ClN4O7S2+ — CID 72504851

IUPAC4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyLRCPESUYFGXOIY-UHFFFAOYSA-O
MW740.32 g/mol
LogP7.23
Rot. Bonds15

About 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid

4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid (PubChem CID 72504851) has the molecular formula C36H40ClN4O7S2+ and a molecular weight of 740.32 g/mol. Its IUPAC name is 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid
PubChem CID72504851
Molecular FormulaC36H40ClN4O7S2+
Molecular Weight740.32 g/mol
Exact Mass739.20
IUPAC Name4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyLRCPESUYFGXOIY-UHFFFAOYSA-O
XLogP7.23
TPSA156.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.32
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid (CID 72504851) is 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid?
The InChIKey is LRCPESUYFGXOIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39ClN4O7S2/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47)/p+1.
What are the key properties of 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid?
4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid has a molecular weight of 740.32 g/mol, XLogP of 7.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-cyano-3-ethyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72504851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).