dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium

C10H17N2O+ — CID 142111301

IUPACdimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium
SMILESC=C/C(=C\C=[N+](C)C)NC(=O)CC
InChIInChI=1S/C10H16N2O/c1-5-9(7-8-12(3)4)11-10(13)6-2/h5,7-8H,1,6H2,2-4H3/p+1
InChIKeySYNXDEOGESWULJ-UHFFFAOYSA-O
MW181.26 g/mol
LogP0.93
Rot. Bonds4

About dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium

dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium (PubChem CID 142111301) has the molecular formula C10H17N2O+ and a molecular weight of 181.26 g/mol. Its IUPAC name is dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium
PubChem CID142111301
Molecular FormulaC10H17N2O+
Molecular Weight181.26 g/mol
Exact Mass181.13
IUPAC Namedimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium
SMILESC=C/C(=C\C=[N+](C)C)NC(=O)CC
InChIInChI=1S/C10H16N2O/c1-5-9(7-8-12(3)4)11-10(13)6-2/h5,7-8H,1,6H2,2-4H3/p+1
InChIKeySYNXDEOGESWULJ-UHFFFAOYSA-O
XLogP0.93
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide
CID 23388689
N-(5-methyliminopenta-1,3-dien-3-yl)acetamide
CID 74046699
N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
CID 90091431
N-(2H-azepin-6-yl)acetamide
CID 123439367
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
ethane;5-ethenyl-6-[(Z)-prop-1-enyl]-1H-pyrazin-2-one
CID 141943612
5,6-bis[(Z)-prop-1-enyl]-1H-pyrazin-2-one;ethane
CID 141943683
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
3,6-dimethyl-4-[[(2E)-penta-2,4-dienylidene]amino]-1H-pyridin-2-one
CID 143129716
ethane;N-[2-(prop-2-enylideneamino)prop-2-enyl]propanamide
CID 143158253
N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
CID 143610218
N-(2H-azepin-4-yl)acetamide;ethane
CID 145510909

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium?
The IUPAC name of dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium (CID 142111301) is dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium.
What is the SMILES notation for dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium?
The canonical SMILES for dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium is C=C/C(=C\C=[N+](C)C)NC(=O)CC.
What is the InChIKey of dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium?
The InChIKey is SYNXDEOGESWULJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O/c1-5-9(7-8-12(3)4)11-10(13)6-2/h5,7-8H,1,6H2,2-4H3/p+1.
What are the key properties of dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium?
dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium has a molecular weight of 181.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium is sourced from PubChem (CID 142111301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).