3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid

C38H31N3O9S3 — CID 59931704

IUPAC3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CN=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)c1
InChIInChI=1S/C38H31N3O9S3/c42-51(43,44)35-7-1-4-26(22-35)25-39-30-16-10-27(11-17-30)38(28-12-18-31(19-13-28)40-33-5-2-8-36(23-33)52(45,46)47)29-14-20-32(21-15-29)41-34-6-3-9-37(24-34)53(48,49)50/h1-24,40-41H,25H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyCRWZKARWIPYSNP-UHFFFAOYSA-N
MW769.88 g/mol
LogP7.48
Rot. Bonds11

About 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid

3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid (PubChem CID 59931704) has the molecular formula C38H31N3O9S3 and a molecular weight of 769.88 g/mol. Its IUPAC name is 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
PubChem CID59931704
Molecular FormulaC38H31N3O9S3
Molecular Weight769.88 g/mol
Exact Mass769.12
IUPAC Name3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CN=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)c1
InChIInChI=1S/C38H31N3O9S3/c42-51(43,44)35-7-1-4-26(22-35)25-39-30-16-10-27(11-17-30)38(28-12-18-31(19-13-28)40-33-5-2-8-36(23-33)52(45,46)47)29-14-20-32(21-15-29)41-34-6-3-9-37(24-34)53(48,49)50/h1-24,40-41H,25H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyCRWZKARWIPYSNP-UHFFFAOYSA-N
XLogP7.48
TPSA199.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic 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 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid (CID 59931704) is 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(CN=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)c1.
What is the InChIKey of 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid?
The InChIKey is CRWZKARWIPYSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O9S3/c42-51(43,44)35-7-1-4-26(22-35)25-39-30-16-10-27(11-17-30)38(28-12-18-31(19-13-28)40-33-5-2-8-36(23-33)52(45,46)47)29-14-20-32(21-15-29)41-34-6-3-9-37(24-34)53(48,49)50/h1-24,40-41H,25H2,(H,42,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid?
3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid has a molecular weight of 769.88 g/mol, XLogP of 7.48, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 59931704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).