3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide

C51H66N3O3+ — CID 118579369

About 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide

3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide (PubChem CID 118579369) has the molecular formula C51H66N3O3+ and a molecular weight of 769.11 g/mol. Its IUPAC name is 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide
• PubChem CID: 118579369
• Molecular Formula: C51H66N3O3+
• Molecular Weight: 769.11 g/mol
• Exact Mass: 768.51
• IUPAC Name: 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(c3ccc(CCC(=O)NC)cc3)/C(=C/C=C3/N(CCCC)c4ccc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)ccc21
• InChI: InChI=1S/C51H65N3O3/c1-10-12-14-33-54-45-28-26-41(57-9)35-43(45)51(5,6)47(54)30-24-38-17-15-16-37(49(38)39-21-18-36(19-22-39)20-31-48(55)52-7)23-29-46-50(3,4)42-34-40(56-8)25-27-44(42)53(46)32-13-11-2/h18-19,21-30,34-35H,10-17,20,31-33H2,1-9H3/p+1
• InChIKey: SZLAWUDIKFCZFN-UHFFFAOYSA-O
• XLogP: 11.55
• TPSA: 53.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.11
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide?

The IUPAC name of 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide (CID 118579369) is 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide.

What is the SMILES notation for 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide?

The canonical SMILES for 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide is CCCCC[N+]1=C(/C=C/C2=C(c3ccc(CCC(=O)NC)cc3)/C(=C/C=C3/N(CCCC)c4ccc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)ccc21.

What is the InChIKey of 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide?

The InChIKey is SZLAWUDIKFCZFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H65N3O3/c1-10-12-14-33-54-45-28-26-41(57-9)35-43(45)51(5,6)47(54)30-24-38-17-15-16-37(49(38)39-21-18-36(19-22-39)20-31-48(55)52-7)23-29-46-50(3,4)42-34-40(56-8)25-27-44(42)53(46)32-13-11-2/h18-19,21-30,34-35H,10-17,20,31-33H2,1-9H3/p+1.

What are the key properties of 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide?

3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide has a molecular weight of 769.11 g/mol, XLogP of 11.55, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 118579369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).