1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C34H42N3O2+ — CID 123957161

About 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 123957161) has the molecular formula C34H42N3O2+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 123957161
• Molecular Formula: C34H42N3O2+
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.33
• IUPAC Name: 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: C[N+]1=C(C=CC=C2N(C3CC=C(C(C)(C)C)CC3)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H42N3O2/c1-32(2,3)23-16-18-24(19-17-23)36-29-21-20-25(37(38)39)22-27(29)34(6,7)31(36)15-11-14-30-33(4,5)26-12-9-10-13-28(26)35(30)8/h9-16,20-22,24H,17-19H2,1-8H3/q+1
• InChIKey: YQFJULCHDKWQNL-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 123957161) is 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is C[N+]1=C(C=CC=C2N(C3CC=C(C(C)(C)C)CC3)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is YQFJULCHDKWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3O2/c1-32(2,3)23-16-18-24(19-17-23)36-29-21-20-25(37(38)39)22-27(29)34(6,7)31(36)15-11-14-30-33(4,5)26-12-9-10-13-28(26)35(30)8/h9-16,20-22,24H,17-19H2,1-8H3/q+1.

What are the key properties of 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 524.73 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 123957161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).