[2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol

C36H44ClN2O4+ — CID 76609812

About [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol

[2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol (PubChem CID 76609812) has the molecular formula C36H44ClN2O4+ and a molecular weight of 604.21 g/mol. Its IUPAC name is [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol.

Molecular Properties

• Compound Name: [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol
• PubChem CID: 76609812
• Molecular Formula: C36H44ClN2O4+
• Molecular Weight: 604.21 g/mol
• Exact Mass: 603.30
• IUPAC Name: [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol
• SMILES: COc1cc2c(cc1CO)N(C)C(=CC=C1CCCC(C=CC3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)C2(C)C
• InChI: InChI=1S/C36H44ClN2O4/c1-35(2)25-18-29(41-7)24(21-40)17-27(25)38(5)32(35)15-13-22-11-10-12-23(34(22)37)14-16-33-36(3,4)26-19-30(42-8)31(43-9)20-28(26)39(33)6/h13-20,40H,10-12,21H2,1-9H3/q+1
• InChIKey: ZENNBNVYRNDUIQ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 54.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.21
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol?

The IUPAC name of [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol (CID 76609812) is [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol.

What is the SMILES notation for [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol?

The canonical SMILES for [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol is COc1cc2c(cc1CO)N(C)C(=CC=C1CCCC(C=CC3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)C2(C)C.

What is the InChIKey of [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol?

The InChIKey is ZENNBNVYRNDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN2O4/c1-35(2)25-18-29(41-7)24(21-40)17-27(25)38(5)32(35)15-13-22-11-10-12-23(34(22)37)14-16-33-36(3,4)26-19-30(42-8)31(43-9)20-28(26)39(33)6/h13-20,40H,10-12,21H2,1-9H3/q+1.

What are the key properties of [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol?

[2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol has a molecular weight of 604.21 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-chloro-3-[2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3-trimethylindol-6-yl]methanol is sourced from PubChem (CID 76609812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).