2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid

C43H46ClN2O9S3+ — CID 118151144

About 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid

2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid (PubChem CID 118151144) has the molecular formula C43H46ClN2O9S3+ and a molecular weight of 866.50 g/mol. Its IUPAC name is 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 118151144
• Molecular Formula: C43H46ClN2O9S3+
• Molecular Weight: 866.50 g/mol
• Exact Mass: 865.20
• IUPAC Name: 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid
• SMILES: CC1(C)C(=C/C=C2\CCC(C=CC3=[N+](CCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21
• InChI: InChI=1S/C43H45ClN2O9S3/c1-42(2)37(45(23-7-25-56(47,48)49)35-19-13-28-9-5-6-10-33(28)39(35)42)21-15-29-11-12-30(41(29)44)16-22-38-43(3,4)40-34-18-17-32(58(53,54)55)27-31(34)14-20-36(40)46(38)24-8-26-57(50,51)52/h5-6,9-10,13-22,27H,7-8,11-12,23-26H2,1-4H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: XHAYKRCNMJYKSG-UHFFFAOYSA-O
• XLogP: 8.62
• TPSA: 169.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.50
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid (CID 118151144) is 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid is CC1(C)C(=C/C=C2\CCC(C=CC3=[N+](CCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21.

What is the InChIKey of 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is XHAYKRCNMJYKSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H45ClN2O9S3/c1-42(2)37(45(23-7-25-56(47,48)49)35-19-13-28-9-5-6-10-33(28)39(35)42)21-15-29-11-12-30(41(29)44)16-22-38-43(3,4)40-34-18-17-32(58(53,54)55)27-31(34)14-20-36(40)46(38)24-8-26-57(50,51)52/h5-6,9-10,13-22,27H,7-8,11-12,23-26H2,1-4H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid?

2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 866.50 g/mol, XLogP of 8.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 118151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).