1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium

C29H27N3+2 — CID 72508261

IUPAC1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
SMILESCn1c(C=Cc2ccc3ccccc3[n+]2C)ccc1C=Cc1ccc2ccccc2[n+]1C
InChIInChI=1S/C29H27N3/c1-30-24(18-20-26-14-12-22-8-4-6-10-28(22)31(26)2)16-17-25(30)19-21-27-15-13-23-9-5-7-11-29(23)32(27)3/h4-21H,1-3H3/q+2
InChIKeySNEWZCGRUSROFV-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.32
Rot. Bonds4

About 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium

1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium (PubChem CID 72508261) has the molecular formula C29H27N3+2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
PubChem CID72508261
Molecular FormulaC29H27N3+2
Molecular Weight417.56 g/mol
Exact Mass417.22
IUPAC Name1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
SMILESCn1c(C=Cc2ccc3ccccc3[n+]2C)ccc1C=Cc1ccc2ccccc2[n+]1C
InChIInChI=1S/C29H27N3/c1-30-24(18-20-26-14-12-22-8-4-6-10-28(22)31(26)2)16-17-25(30)19-21-27-15-13-23-9-5-7-11-29(23)32(27)3/h4-21H,1-3H3/q+2
InChIKeySNEWZCGRUSROFV-UHFFFAOYSA-N
XLogP5.32
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
CID 69229186
2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736720
(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6509016
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 54461057

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium (CID 72508261) is 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium is Cn1c(C=Cc2ccc3ccccc3[n+]2C)ccc1C=Cc1ccc2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium?
The InChIKey is SNEWZCGRUSROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3/c1-30-24(18-20-26-14-12-22-8-4-6-10-28(22)31(26)2)16-17-25(30)19-21-27-15-13-23-9-5-7-11-29(23)32(27)3/h4-21H,1-3H3/q+2.
What are the key properties of 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium?
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium has a molecular weight of 417.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium is sourced from PubChem (CID 72508261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).