dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium

C7H12NO+ — CID 59359640

IUPACdimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium
SMILESC[NH+](C)/C=C/C=C/C=O
InChIInChI=1S/C7H11NO/c1-8(2)6-4-3-5-7-9/h3-7H,1-2H3/p+1/b5-3+,6-4+
InChIKeyMJPXUXNGHKYZIV-GGWOSOGESA-O
MW126.18 g/mol
LogP-0.60
Rot. Bonds3

About dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium

dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium (PubChem CID 59359640) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium
PubChem CID59359640
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Namedimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium
SMILESC[NH+](C)/C=C/C=C/C=O
InChIInChI=1S/C7H11NO/c1-8(2)6-4-3-5-7-9/h3-7H,1-2H3/p+1/b5-3+,6-4+
InChIKeyMJPXUXNGHKYZIV-GGWOSOGESA-O
XLogP-0.60
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
but-2-enedial;copper
CID 174314977
ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal
CID 142915548
(2E,4E)-5-methoxypenta-2,4-dienal
CID 15344962
(2E)-5-methylhexa-2,4-dienal
CID 11829387
(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
CID 15208834
(2E,4E,6E,8E)-10,10-dimethylundeca-2,4,6,8-tetraenal
CID 11194828
(2E,4E,6E)-7-aminohepta-2,4,6-trienal
CID 55289491
5,5-bis(methylsulfanyl)penta-2,4-dienal
CID 71340710
6-oxohepta-2,4-dienal
CID 54295604
(4E)-octa-2,4-dienal
CID 175603405
4-methylocta-2,4,6-trienedial
CID 74956406

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium?
The IUPAC name of dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium (CID 59359640) is dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium.
What is the SMILES notation for dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium?
The canonical SMILES for dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium is C[NH+](C)/C=C/C=C/C=O.
What is the InChIKey of dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium?
The InChIKey is MJPXUXNGHKYZIV-GGWOSOGESA-O. The full InChI is InChI=1S/C7H11NO/c1-8(2)6-4-3-5-7-9/h3-7H,1-2H3/p+1/b5-3+,6-4+.
What are the key properties of dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium?
dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium has a molecular weight of 126.18 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium is sourced from PubChem (CID 59359640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).