1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]

C43H49N2+ — CID 90754419

About 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]

1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane] (PubChem CID 90754419) has the molecular formula C43H49N2+ and a molecular weight of 593.88 g/mol. Its IUPAC name is 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane].

Molecular Properties

• Compound Name: 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
• PubChem CID: 90754419
• Molecular Formula: C43H49N2+
• Molecular Weight: 593.88 g/mol
• Exact Mass: 593.39
• IUPAC Name: 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
• SMILES: Cc1ccc(CC2(C)C(=CC=CC3=[N+](C)c4c(ccc5ccccc45)C34CCCCC4)N(CCC(C)C)c3ccccc32)cc1
• InChI: InChI=1S/C43H49N2/c1-31(2)26-29-45-38-17-10-9-16-36(38)42(4,30-33-22-20-32(3)21-23-33)39(45)18-13-19-40-43(27-11-6-12-28-43)37-25-24-34-14-7-8-15-35(34)41(37)44(40)5/h7-10,13-25,31H,6,11-12,26-30H2,1-5H3/q+1
• InChIKey: XLWLCMKYYMRRMW-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.88
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The IUPAC name of 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane] (CID 90754419) is 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane].

What is the SMILES notation for 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The canonical SMILES for 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane] is Cc1ccc(CC2(C)C(=CC=CC3=[N+](C)c4c(ccc5ccccc45)C34CCCCC4)N(CCC(C)C)c3ccccc32)cc1.

What is the InChIKey of 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The InChIKey is XLWLCMKYYMRRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N2/c1-31(2)26-29-45-38-17-10-9-16-36(38)42(4,30-33-22-20-32(3)21-23-33)39(45)18-13-19-40-43(27-11-6-12-28-43)37-25-24-34-14-7-8-15-35(34)41(37)44(40)5/h7-10,13-25,31H,6,11-12,26-30H2,1-5H3/q+1.

What are the key properties of 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane] has a molecular weight of 593.88 g/mol, XLogP of 10.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-[(4-methylphenyl)methyl]indol-2-ylidene]prop-1-enyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane] is sourced from PubChem (CID 90754419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).