3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium

C19H30N2+2 — CID 91103051

IUPAC3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium
SMILESCC(C)=C(C)C/C=[N+](\C)C=C=C[N+]1=CCC(C)=C(C)C1C
InChIInChI=1S/C19H30N2/c1-15(2)16(3)9-13-20(7)11-8-12-21-14-10-17(4)18(5)19(21)6/h11-14,19H,9-10H2,1-7H3/q+2/b20-13+
InChIKeyVHSXKBLTKBYDKJ-DEDYPNTBSA-N
MW286.46 g/mol
LogP4.28
Rot. Bonds4

About 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium

3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium (PubChem CID 91103051) has the molecular formula C19H30N2+2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium.

Molecular Properties

Compound Name3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium
PubChem CID91103051
Molecular FormulaC19H30N2+2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium
SMILESCC(C)=C(C)C/C=[N+](\C)C=C=C[N+]1=CCC(C)=C(C)C1C
InChIInChI=1S/C19H30N2/c1-15(2)16(3)9-13-20(7)11-8-12-21-14-10-17(4)18(5)19(21)6/h11-14,19H,9-10H2,1-7H3/q+2/b20-13+
InChIKeyVHSXKBLTKBYDKJ-DEDYPNTBSA-N
XLogP4.28
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propyl]azanium
CID 59357084
N,N,5,6-tetramethyl-3,4-dihydropyridin-4-amine
CID 123171611

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium?
The IUPAC name of 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium (CID 91103051) is 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium.
What is the SMILES notation for 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium?
The canonical SMILES for 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium is CC(C)=C(C)C/C=[N+](\C)C=C=C[N+]1=CCC(C)=C(C)C1C.
What is the InChIKey of 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium?
The InChIKey is VHSXKBLTKBYDKJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H30N2/c1-15(2)16(3)9-13-20(7)11-8-12-21-14-10-17(4)18(5)19(21)6/h11-14,19H,9-10H2,1-7H3/q+2/b20-13+.
What are the key properties of 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium?
3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium has a molecular weight of 286.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpent-3-enylidene-methyl-[3-(2,3,4-trimethyl-2,5-dihydropyridin-1-ium-1-yl)propa-1,2-dienyl]azanium is sourced from PubChem (CID 91103051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).