(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal

C11H18N2O — CID 143177478

IUPAC(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal
SMILES[H]/N=C/C(=C\C=C)C(CC=O)C(C)NC
InChIInChI=1S/C11H18N2O/c1-4-5-10(8-12)11(6-7-14)9(2)13-3/h4-5,7-9,11-13H,1,6H2,2-3H3/b10-5+,12-8+
InChIKeyALUIAFCKCFUNCL-ULERAKTPSA-N
MW194.28 g/mol
LogP1.56
Rot. Bonds7

About (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal

(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal (PubChem CID 143177478) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal.

Molecular Properties

Compound Name(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal
PubChem CID143177478
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal
SMILES[H]/N=C/C(=C\C=C)C(CC=O)C(C)NC
InChIInChI=1S/C11H18N2O/c1-4-5-10(8-12)11(6-7-14)9(2)13-3/h4-5,7-9,11-13H,1,6H2,2-3H3/b10-5+,12-8+
InChIKeyALUIAFCKCFUNCL-ULERAKTPSA-N
XLogP1.56
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;(2Z)-2-propan-2-ylpenta-2,4-dien-1-imine
CID 178156046
(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109843
(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine
CID 144786516
(4E)-4-methyl-2-propan-2-ylidenehepta-4,6-dien-1-imine
CID 166837090
(3S)-3-hydroxy-3-(methylamino)propanal
CID 174657430
(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
CID 177168631
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
(Z,5Z)-9-methyl-2-methylidene-3-prop-2-enyl-5-prop-2-enylidenedec-3-en-1-imine
CID 146288585
N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol
CID 143631553
(3S)-N,3-dimethylhex-5-en-2-amine
CID 163651135
(E)-3-fluoro-5-methanimidoylhept-4-enal
CID 146922916
ethene;(3E)-3-ethyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109979

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal?
The IUPAC name of (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal (CID 143177478) is (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal.
What is the SMILES notation for (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal?
The canonical SMILES for (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal is [H]/N=C/C(=C\C=C)C(CC=O)C(C)NC.
What is the InChIKey of (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal?
The InChIKey is ALUIAFCKCFUNCL-ULERAKTPSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-5-10(8-12)11(6-7-14)9(2)13-3/h4-5,7-9,11-13H,1,6H2,2-3H3/b10-5+,12-8+.
What are the key properties of (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal?
(4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal has a molecular weight of 194.28 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-methanimidoyl-3-[1-(methylamino)ethyl]hepta-4,6-dienal is sourced from PubChem (CID 143177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).