[1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol

C42H56ClN2O4+ — CID 76609809

About [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol

[1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol (PubChem CID 76609809) has the molecular formula C42H56ClN2O4+ and a molecular weight of 688.37 g/mol. Its IUPAC name is [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol.

Molecular Properties

• Compound Name: [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol
• PubChem CID: 76609809
• Molecular Formula: C42H56ClN2O4+
• Molecular Weight: 688.37 g/mol
• Exact Mass: 687.39
• IUPAC Name: [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol
• SMILES: CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cc(OC)c(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)c(CO)cc21
• InChI: InChI=1S/C42H56ClN2O4/c1-10-12-21-44-33-23-30(27-46)35(47-7)24-31(33)41(3,4)38(44)19-17-28-15-14-16-29(40(28)43)18-20-39-42(5,6)32-25-36(48-8)37(49-9)26-34(32)45(39)22-13-11-2/h17-20,23-26,46H,10-16,21-22,27H2,1-9H3/q+1
• InChIKey: RNFDPBDGCNADRQ-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 54.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.37
LogP ≤ 5	10.02
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 [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol?

The IUPAC name of [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol (CID 76609809) is [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol.

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

The canonical SMILES for [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cc(OC)c(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)c(CO)cc21.

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

The InChIKey is RNFDPBDGCNADRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClN2O4/c1-10-12-21-44-33-23-30(27-46)35(47-7)24-31(33)41(3,4)38(44)19-17-28-15-14-16-29(40(28)43)18-20-39-42(5,6)32-25-36(48-8)37(49-9)26-34(32)45(39)22-13-11-2/h17-20,23-26,46H,10-16,21-22,27H2,1-9H3/q+1.

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

[1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol has a molecular weight of 688.37 g/mol, XLogP of 10.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol is sourced from PubChem (CID 76609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).