3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium

C33H38ClN2+ — CID 59914891

About 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium

3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium (PubChem CID 59914891) has the molecular formula C33H38ClN2+ and a molecular weight of 498.13 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium
• PubChem CID: 59914891
• Molecular Formula: C33H38ClN2+
• Molecular Weight: 498.13 g/mol
• Exact Mass: 497.27
• IUPAC Name: 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium
• SMILES: CN1C(=CC=C2CCCC(C=CC3C=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C33H38ClN2/c1-32(2)25(22-35(5)28-16-9-7-14-26(28)32)20-18-23-12-11-13-24(31(23)34)19-21-30-33(3,4)27-15-8-10-17-29(27)36(30)6/h7-10,14-22,25H,11-13H2,1-6H3/q+1
• InChIKey: PCVMLIGLOOOOFX-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.13
LogP ≤ 5	8.41
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 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium?

The IUPAC name of 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium (CID 59914891) is 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium.

What is the SMILES notation for 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium?

The canonical SMILES for 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium is CN1C(=CC=C2CCCC(C=CC3C=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium?

The InChIKey is PCVMLIGLOOOOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN2/c1-32(2)25(22-35(5)28-16-9-7-14-26(28)32)20-18-23-12-11-13-24(31(23)34)19-21-30-33(3,4)27-15-8-10-17-29(27)36(30)6/h7-10,14-22,25H,11-13H2,1-6H3/q+1.

What are the key properties of 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium?

3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium has a molecular weight of 498.13 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium is sourced from PubChem (CID 59914891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).