(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid

C46H46ClN2O3S+ — CID 43833430

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid (PubChem CID 43833430) has the molecular formula C46H46ClN2O3S+ and a molecular weight of 742.41 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid
• PubChem CID: 43833430
• Molecular Formula: C46H46ClN2O3S+
• Molecular Weight: 742.41 g/mol
• Exact Mass: 741.29
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid
• SMILES: CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C39H38ClN2.C7H8O3S/c1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14,17-24H,15-16H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1
• InChIKey: RKMVEJIVFIMLME-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.41
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid (CID 43833430) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid is CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid?

The InChIKey is RKMVEJIVFIMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClN2.C7H8O3S/c1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14,17-24H,15-16H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid has a molecular weight of 742.41 g/mol, XLogP of 11.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 43833430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).