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]-5,6-dimethoxy-3,3-dimethylindole

C42H56ClN2O4+ — CID 76600758

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]-5,6-dimethoxy-3,3-dimethylindole

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]-5,6-dimethoxy-3,3-dimethylindole (PubChem CID 76600758) 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]-5,6-dimethoxy-3,3-dimethylindole.

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]-5,6-dimethoxy-3,3-dimethylindole
• PubChem CID: 76600758
• 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]-5,6-dimethoxy-3,3-dimethylindole
• SMILES: CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cc(OC)c(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)c(OC)cc21
• InChI: InChI=1S/C42H56ClN2O4/c1-11-13-22-44-32-26-36(48-9)34(46-7)24-30(32)41(3,4)38(44)20-18-28-16-15-17-29(40(28)43)19-21-39-42(5,6)31-25-35(47-8)37(49-10)27-33(31)45(39)23-14-12-2/h18-21,24-27H,11-17,22-23H2,1-10H3/q+1
• InChIKey: XAXFHQJEJJXJAE-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 43.17 Ų
• 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	10.54
H-Bond Donors ≤ 5	0
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]-5,6-dimethoxy-3,3-dimethylindole?

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]-5,6-dimethoxy-3,3-dimethylindole (CID 76600758) 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]-5,6-dimethoxy-3,3-dimethylindole.

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]-5,6-dimethoxy-3,3-dimethylindole?

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]-5,6-dimethoxy-3,3-dimethylindole is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cc(OC)c(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)c(OC)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]-5,6-dimethoxy-3,3-dimethylindole?

The InChIKey is XAXFHQJEJJXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClN2O4/c1-11-13-22-44-32-26-36(48-9)34(46-7)24-30(32)41(3,4)38(44)20-18-28-16-15-17-29(40(28)43)19-21-39-42(5,6)31-25-35(47-8)37(49-10)27-33(31)45(39)23-14-12-2/h18-21,24-27H,11-17,22-23H2,1-10H3/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]-5,6-dimethoxy-3,3-dimethylindole?

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]-5,6-dimethoxy-3,3-dimethylindole has a molecular weight of 688.37 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 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]-5,6-dimethoxy-3,3-dimethylindole is sourced from PubChem (CID 76600758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).