1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine

C30H24N3+ — CID 101036280

IUPAC1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine
SMILESCc1c(-c2ccccc2)c(/N=C2/C(c3ccccc3)=[N+](C)c3ccccc32)c2ccccn12
InChIInChI=1S/C30H24N3/c1-21-27(22-13-5-3-6-14-22)29(26-19-11-12-20-33(21)26)31-28-24-17-9-10-18-25(24)32(2)30(28)23-15-7-4-8-16-23/h3-20H,1-2H3/q+1
InChIKeyZSTSZHHSMJYEBR-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.81
Rot. Bonds3

About 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine

1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine (PubChem CID 101036280) has the molecular formula C30H24N3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine.

Molecular Properties

Compound Name1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine
PubChem CID101036280
Molecular FormulaC30H24N3+
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Name1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine
SMILESCc1c(-c2ccccc2)c(/N=C2/C(c3ccccc3)=[N+](C)c3ccccc32)c2ccccn12
InChIInChI=1S/C30H24N3/c1-21-27(22-13-5-3-6-14-22)29(26-19-11-12-20-33(21)26)31-28-24-17-9-10-18-25(24)32(2)30(28)23-15-7-4-8-16-23/h3-20H,1-2H3/q+1
InChIKeyZSTSZHHSMJYEBR-UHFFFAOYSA-N
XLogP6.81
TPSA19.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine?
The IUPAC name of 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine (CID 101036280) is 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine.
What is the SMILES notation for 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine?
The canonical SMILES for 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine is Cc1c(-c2ccccc2)c(/N=C2/C(c3ccccc3)=[N+](C)c3ccccc32)c2ccccn12.
What is the InChIKey of 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine?
The InChIKey is ZSTSZHHSMJYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N3/c1-21-27(22-13-5-3-6-14-22)29(26-19-11-12-20-33(21)26)31-28-24-17-9-10-18-25(24)32(2)30(28)23-15-7-4-8-16-23/h3-20H,1-2H3/q+1.
What are the key properties of 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine?
1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine has a molecular weight of 426.54 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methyl-2-phenylindolizin-1-yl)-2-phenylindol-1-ium-3-imine is sourced from PubChem (CID 101036280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).