1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine

C33H27N2+ — CID 58695576

IUPAC1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine
SMILESCC1=C(c2ccccc2)/C(=C\C=Cc2c(-c3ccccc3)c(C)c3ccccn23)[n+]2ccccc21
InChIInChI=1S/C33H27N2/c1-24-28-18-9-11-22-34(28)30(32(24)26-14-5-3-6-15-26)20-13-21-31-33(27-16-7-4-8-17-27)25(2)29-19-10-12-23-35(29)31/h3-23H,1-2H3/q+1
InChIKeyDXAGILIIVYJYSY-UHFFFAOYSA-N
MW451.59 g/mol
LogP7.70
Rot. Bonds4

About 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine

1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine (PubChem CID 58695576) has the molecular formula C33H27N2+ and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine.

Molecular Properties

Compound Name1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine
PubChem CID58695576
Molecular FormulaC33H27N2+
Molecular Weight451.59 g/mol
Exact Mass451.22
IUPAC Name1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine
SMILESCC1=C(c2ccccc2)/C(=C\C=Cc2c(-c3ccccc3)c(C)c3ccccn23)[n+]2ccccc21
InChIInChI=1S/C33H27N2/c1-24-28-18-9-11-22-34(28)30(32(24)26-14-5-3-6-15-26)20-13-21-31-33(27-16-7-4-8-17-27)25(2)29-19-10-12-23-35(29)31/h3-23H,1-2H3/q+1
InChIKeyDXAGILIIVYJYSY-UHFFFAOYSA-N
XLogP7.70
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine?
The IUPAC name of 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine (CID 58695576) is 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine.
What is the SMILES notation for 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine?
The canonical SMILES for 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine is CC1=C(c2ccccc2)/C(=C\C=Cc2c(-c3ccccc3)c(C)c3ccccn23)[n+]2ccccc21.
What is the InChIKey of 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine?
The InChIKey is DXAGILIIVYJYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N2/c1-24-28-18-9-11-22-34(28)30(32(24)26-14-5-3-6-15-26)20-13-21-31-33(27-16-7-4-8-17-27)25(2)29-19-10-12-23-35(29)31/h3-23H,1-2H3/q+1.
What are the key properties of 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine?
1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine has a molecular weight of 451.59 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine is sourced from PubChem (CID 58695576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).