(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one

C15H18NO+ — CID 89340690

IUPAC(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one
SMILESC=C(C)/C=C\C(=C/C)C(=O)C[n+]1ccccc1
InChIInChI=1S/C15H18NO/c1-4-14(9-8-13(2)3)15(17)12-16-10-6-5-7-11-16/h4-11H,2,12H2,1,3H3/q+1/b9-8-,14-4+
InChIKeyXOVJEXBBFFYVEF-HCILYLEDSA-N
MW228.31 g/mol
LogP2.62
Rot. Bonds5

About (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one

(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one (PubChem CID 89340690) has the molecular formula C15H18NO+ and a molecular weight of 228.31 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one
PubChem CID89340690
Molecular FormulaC15H18NO+
Molecular Weight228.31 g/mol
Exact Mass228.14
IUPAC Name(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one
SMILESC=C(C)/C=C\C(=C/C)C(=O)C[n+]1ccccc1
InChIInChI=1S/C15H18NO/c1-4-14(9-8-13(2)3)15(17)12-16-10-6-5-7-11-16/h4-11H,2,12H2,1,3H3/q+1/b9-8-,14-4+
InChIKeyXOVJEXBBFFYVEF-HCILYLEDSA-N
XLogP2.62
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one?
The IUPAC name of (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one (CID 89340690) is (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one.
What is the SMILES notation for (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one?
The canonical SMILES for (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one is C=C(C)/C=C\C(=C/C)C(=O)C[n+]1ccccc1.
What is the InChIKey of (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one?
The InChIKey is XOVJEXBBFFYVEF-HCILYLEDSA-N. The full InChI is InChI=1S/C15H18NO/c1-4-14(9-8-13(2)3)15(17)12-16-10-6-5-7-11-16/h4-11H,2,12H2,1,3H3/q+1/b9-8-,14-4+.
What are the key properties of (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one?
(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one has a molecular weight of 228.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one is sourced from PubChem (CID 89340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).