ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium

C12H20NO+ — CID 91094600

IUPACethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium
SMILESC/C=[N+](\C)C=C(C=C(C)CC)CC=O
InChIInChI=1S/C12H20NO/c1-5-11(3)9-12(7-8-14)10-13(4)6-2/h6,8-10H,5,7H2,1-4H3/q+1/b11-9?,12-10?,13-6+
InChIKeyGNFNPGAQZOVPDY-GALBLVFBSA-N
MW194.30 g/mol
LogP2.55
Rot. Bonds5

About ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium

ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium (PubChem CID 91094600) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium.

Molecular Properties

Compound Nameethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium
PubChem CID91094600
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Nameethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium
SMILESC/C=[N+](\C)C=C(C=C(C)CC)CC=O
InChIInChI=1S/C12H20NO/c1-5-11(3)9-12(7-8-14)10-13(4)6-2/h6,8-10H,5,7H2,1-4H3/q+1/b11-9?,12-10?,13-6+
InChIKeyGNFNPGAQZOVPDY-GALBLVFBSA-N
XLogP2.55
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium?
The IUPAC name of ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium (CID 91094600) is ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium.
What is the SMILES notation for ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium?
The canonical SMILES for ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium is C/C=[N+](\C)C=C(C=C(C)CC)CC=O.
What is the InChIKey of ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium?
The InChIKey is GNFNPGAQZOVPDY-GALBLVFBSA-N. The full InChI is InChI=1S/C12H20NO/c1-5-11(3)9-12(7-8-14)10-13(4)6-2/h6,8-10H,5,7H2,1-4H3/q+1/b11-9?,12-10?,13-6+.
What are the key properties of ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium?
ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium has a molecular weight of 194.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-methyl-[4-methyl-2-(2-oxoethyl)hexa-1,3-dienyl]azanium is sourced from PubChem (CID 91094600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).