1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium

C30H38N2O+2 — CID 174267464

IUPAC1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium
SMILESC=C(C)O/C(CC)=C(/CC)c1cccc[n+]1C(CCC)[n+]1ccccc1-c1ccccc1C
InChIInChI=1S/C30H38N2O/c1-7-16-30(32-22-15-13-20-28(32)26-18-11-10-17-24(26)6)31-21-14-12-19-27(31)25(8-2)29(9-3)33-23(4)5/h10-15,17-22,30H,4,7-9,16H2,1-3,5-6H3/q+2/b29-25-
InChIKeyFXGBZDUBYXOBKZ-GNVQSUKOSA-N
MW442.65 g/mol
LogP7.17
Rot. Bonds10

About 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium

1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium (PubChem CID 174267464) has the molecular formula C30H38N2O+2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium
PubChem CID174267464
Molecular FormulaC30H38N2O+2
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC Name1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium
SMILESC=C(C)O/C(CC)=C(/CC)c1cccc[n+]1C(CCC)[n+]1ccccc1-c1ccccc1C
InChIInChI=1S/C30H38N2O/c1-7-16-30(32-22-15-13-20-28(32)26-18-11-10-17-24(26)6)31-21-14-12-19-27(31)25(8-2)29(9-3)33-23(4)5/h10-15,17-22,30H,4,7-9,16H2,1-3,5-6H3/q+2/b29-25-
InChIKeyFXGBZDUBYXOBKZ-GNVQSUKOSA-N
XLogP7.17
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium?
The IUPAC name of 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium (CID 174267464) is 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium.
What is the SMILES notation for 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium?
The canonical SMILES for 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium is C=C(C)O/C(CC)=C(/CC)c1cccc[n+]1C(CCC)[n+]1ccccc1-c1ccccc1C.
What is the InChIKey of 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium?
The InChIKey is FXGBZDUBYXOBKZ-GNVQSUKOSA-N. The full InChI is InChI=1S/C30H38N2O/c1-7-16-30(32-22-15-13-20-28(32)26-18-11-10-17-24(26)6)31-21-14-12-19-27(31)25(8-2)29(9-3)33-23(4)5/h10-15,17-22,30H,4,7-9,16H2,1-3,5-6H3/q+2/b29-25-.
What are the key properties of 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium?
1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium has a molecular weight of 442.65 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium is sourced from PubChem (CID 174267464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).