2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium

C32H38ClN2+ — CID 46783934

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium (PubChem CID 46783934) has the molecular formula C32H38ClN2+ and a molecular weight of 486.12 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
• PubChem CID: 46783934
• Molecular Formula: C32H38ClN2+
• Molecular Weight: 486.12 g/mol
• Exact Mass: 485.27
• IUPAC Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
• SMILES: CN1C2=C(C=CCC2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C1Cl
• InChI: InChI=1S/C32H38ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h7-9,14-16,18-21H,10-13,17H2,1-6H3/q+1
• InChIKey: OWVHMPQEMRKJJN-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.12
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium (CID 46783934) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium is CN1C2=C(C=CCC2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C1Cl.

What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

The InChIKey is OWVHMPQEMRKJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h7-9,14-16,18-21H,10-13,17H2,1-6H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium?

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 486.12 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 46783934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).