2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole

C40H52BrN2O3+ — CID 76600761

About 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole

2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole (PubChem CID 76600761) has the molecular formula C40H52BrN2O3+ and a molecular weight of 688.77 g/mol. Its IUPAC name is 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole.

Molecular Properties

• Compound Name: 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole
• PubChem CID: 76600761
• Molecular Formula: C40H52BrN2O3+
• Molecular Weight: 688.77 g/mol
• Exact Mass: 687.32
• IUPAC Name: 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole
• SMILES: CCC1(CC)C(=CC=C2CCCC(C=CC3=[N+](C)c4cc(OC)c(OC)cc4C3(CC)CC)=C2Br)N(C)c2cc(C)c(OC)cc21
• InChI: InChI=1S/C40H52BrN2O3/c1-11-39(12-2)29-23-33(44-8)26(5)22-31(29)42(6)36(39)20-18-27-16-15-17-28(38(27)41)19-21-37-40(13-3,14-4)30-24-34(45-9)35(46-10)25-32(30)43(37)7/h18-25H,11-17H2,1-10H3/q+1
• InChIKey: UJLDVHNIHGUBJV-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 33.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	10.21
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-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole?

The IUPAC name of 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole (CID 76600761) is 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole.

What is the SMILES notation for 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole?

The canonical SMILES for 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole is CCC1(CC)C(=CC=C2CCCC(C=CC3=[N+](C)c4cc(OC)c(OC)cc4C3(CC)CC)=C2Br)N(C)c2cc(C)c(OC)cc21.

What is the InChIKey of 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole?

The InChIKey is UJLDVHNIHGUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52BrN2O3/c1-11-39(12-2)29-23-33(44-8)26(5)22-31(29)42(6)36(39)20-18-27-16-15-17-28(38(27)41)19-21-37-40(13-3,14-4)30-24-34(45-9)35(46-10)25-32(30)43(37)7/h18-25H,11-17H2,1-10H3/q+1.

What are the key properties of 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole?

2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole has a molecular weight of 688.77 g/mol, XLogP of 10.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-bromo-3-[2-(3,3-diethyl-5,6-dimethoxy-1-methylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-diethyl-5-methoxy-1,6-dimethylindole is sourced from PubChem (CID 76600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).