(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid

C40H45N2O9S3+ — CID 162026399

About (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid

(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid (PubChem CID 162026399) has the molecular formula C40H45N2O9S3+ and a molecular weight of 794.01 g/mol. Its IUPAC name is (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
• PubChem CID: 162026399
• Molecular Formula: C40H45N2O9S3+
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.23
• IUPAC Name: (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
• SMILES: Cc1ccc2c3c(ccc2c1)[N+](CCCS(=O)(=O)O)=C(C=CC=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)C
• InChI: InChI=1S/C40H44N2O9S3/c1-27-13-17-31-28(25-27)14-19-33-37(31)39(2,3)35(41(33)21-9-23-52(43,44)45)11-7-6-8-12-36-40(4,5)38-32-18-16-30(54(49,50)51)26-29(32)15-20-34(38)42(36)22-10-24-53(46,47)48/h6-8,11-20,25-26H,9-10,21-24H2,1-5H3,(H2-,43,44,45,46,47,48,49,50,51)/p+1
• InChIKey: LQJDOCKPXVYQIY-UHFFFAOYSA-O
• XLogP: 7.27
• TPSA: 169.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid?

The IUPAC name of (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid (CID 162026399) is (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid?

The canonical SMILES for (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid is Cc1ccc2c3c(ccc2c1)[N+](CCCS(=O)(=O)O)=C(C=CC=C/C=C1\N(CCCS(=O)(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)C.

What is the InChIKey of (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid?

The InChIKey is LQJDOCKPXVYQIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N2O9S3/c1-27-13-17-31-28(25-27)14-19-33-37(31)39(2,3)35(41(33)21-9-23-52(43,44)45)11-7-6-8-12-36-40(4,5)38-32-18-16-30(54(49,50)51)26-29(32)15-20-34(38)42(36)22-10-24-53(46,47)48/h6-8,11-20,25-26H,9-10,21-24H2,1-5H3,(H2-,43,44,45,46,47,48,49,50,51)/p+1.

What are the key properties of (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid?

(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid has a molecular weight of 794.01 g/mol, XLogP of 7.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 162026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).