2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium

C37H46ClN2O3+ — CID 91280273

About 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium

2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium (PubChem CID 91280273) has the molecular formula C37H46ClN2O3+ and a molecular weight of 602.24 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
• PubChem CID: 91280273
• Molecular Formula: C37H46ClN2O3+
• Molecular Weight: 602.24 g/mol
• Exact Mass: 601.32
• IUPAC Name: 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
• SMILES: COCC[N+]1=C(C=CC2=C(Cl)C(=CCC3=Nc4c(C)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(C)c21
• InChI: InChI=1S/C37H46ClN2O3/c1-23-19-27(42-8)21-29-34(23)39-31(36(29,3)4)15-13-25-11-10-12-26(33(25)38)14-16-32-37(5,6)30-22-28(43-9)20-24(2)35(30)40(32)17-18-41-7/h13-14,16,19-22H,10-12,15,17-18H2,1-9H3/q+1
• InChIKey: VEDHSHCOXWZIJO-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 43.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.24
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?

The IUPAC name of 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium (CID 91280273) is 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium is COCC[N+]1=C(C=CC2=C(Cl)C(=CCC3=Nc4c(C)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(C)c21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?

The InChIKey is VEDHSHCOXWZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN2O3/c1-23-19-27(42-8)21-29-34(23)39-31(36(29,3)4)15-13-25-11-10-12-26(33(25)38)14-16-32-37(5,6)30-22-28(43-9)20-24(2)35(30)40(32)17-18-41-7/h13-14,16,19-22H,10-12,15,17-18H2,1-9H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium?

2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium has a molecular weight of 602.24 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(5-methoxy-3,3,7-trimethylindol-2-yl)ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium is sourced from PubChem (CID 91280273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).