1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium

C22H29N3+2 — CID 123524317

IUPAC1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
SMILESCCCC1C=CC(C)=CC(c2cc(C)cc(-n3ccc[n+]3C)[n+]2C)=C1
InChIInChI=1S/C22H29N3/c1-6-8-19-10-9-17(2)13-20(16-19)21-14-18(3)15-22(24(21)5)25-12-7-11-23(25)4/h7,9-16,19H,6,8H2,1-5H3/q+2
InChIKeyGCIUGWWDXBEOAR-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.75
Rot. Bonds4

About 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium

1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium (PubChem CID 123524317) has the molecular formula C22H29N3+2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
PubChem CID123524317
Molecular FormulaC22H29N3+2
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
SMILESCCCC1C=CC(C)=CC(c2cc(C)cc(-n3ccc[n+]3C)[n+]2C)=C1
InChIInChI=1S/C22H29N3/c1-6-8-19-10-9-17(2)13-20(16-19)21-14-18(3)15-22(24(21)5)25-12-7-11-23(25)4/h7,9-16,19H,6,8H2,1-5H3/q+2
InChIKeyGCIUGWWDXBEOAR-UHFFFAOYSA-N
XLogP3.75
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.75
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 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium (CID 123524317) is 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium is CCCC1C=CC(C)=CC(c2cc(C)cc(-n3ccc[n+]3C)[n+]2C)=C1.
What is the InChIKey of 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
The InChIKey is GCIUGWWDXBEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-6-8-19-10-9-17(2)13-20(16-19)21-14-18(3)15-22(24(21)5)25-12-7-11-23(25)4/h7,9-16,19H,6,8H2,1-5H3/q+2.
What are the key properties of 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium?
1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium has a molecular weight of 335.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(6-methyl-3-propylcyclohepta-1,4,6-trien-1-yl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium is sourced from PubChem (CID 123524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).