N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine

C29H37N3 — CID 159489359

IUPACN-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine
SMILESC=C/C=C1/CCNCC1=C.C=C/C=C\C=C.C=C/C=C\N=C.C=C/C=c1/ncccc1=C
InChIInChI=1S/C9H9N.C9H13N.C6H8.C5H7N/c1-3-5-9-8(2)6-4-7-10-9;1-3-4-9-5-6-10-7-8(9)2;1-3-5-6-4-2;1-3-4-5-6-2/h3-7H,1-2H2;3-4,10H,1-2,5-7H2;3-6H,1-2H2;3-5H,1-2H2/b9-5+;9-4-;6-5-;5-4-
InChIKeyLXZIWLZQZLHIMO-CWNDXSNESA-N
MW427.64 g/mol
LogP5.41
Rot. Bonds6

About N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine

N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine (PubChem CID 159489359) has the molecular formula C29H37N3 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine
PubChem CID159489359
Molecular FormulaC29H37N3
Molecular Weight427.64 g/mol
Exact Mass427.30
IUPAC NameN-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine
SMILESC=C/C=C1/CCNCC1=C.C=C/C=C\C=C.C=C/C=C\N=C.C=C/C=c1/ncccc1=C
InChIInChI=1S/C9H9N.C9H13N.C6H8.C5H7N/c1-3-5-9-8(2)6-4-7-10-9;1-3-4-9-5-6-10-7-8(9)2;1-3-5-6-4-2;1-3-4-5-6-2/h3-7H,1-2H2;3-4,10H,1-2,5-7H2;3-6H,1-2H2;3-5H,1-2H2/b9-5+;9-4-;6-5-;5-4-
InChIKeyLXZIWLZQZLHIMO-CWNDXSNESA-N
XLogP5.41
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(5Z,6E)-6-(aminomethylidene)-3-[4-(ethylamino)-3-methanimidoylcyclohexa-1,5-dien-1-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085355
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CID 123887554
(3Z,5E,7E,9E)-7-ethenyl-N-methyl-9-[(3Z)-6-methyl-3-[(Z)-3-(methylideneamino)prop-2-enylidene]-2H-pyridin-4-yl]-6-[(E)-prop-1-enyl]undeca-3,5,7,9-tetraen-1-amine
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(2E,5E)-N-[(3Z)-4-[[(Z)-but-2-enylidene]amino]-3-ethenylpenta-1,3-dien-2-yl]-6-methyl-4-methylidene-5-prop-1-en-2-ylocta-2,5-dien-3-amine
CID 134594270

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine (CID 159489359) is N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine is C=C/C=C1/CCNCC1=C.C=C/C=C\C=C.C=C/C=C\N=C.C=C/C=c1/ncccc1=C.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine?
The InChIKey is LXZIWLZQZLHIMO-CWNDXSNESA-N. The full InChI is InChI=1S/C9H9N.C9H13N.C6H8.C5H7N/c1-3-5-9-8(2)6-4-7-10-9;1-3-4-9-5-6-10-7-8(9)2;1-3-5-6-4-2;1-3-4-5-6-2/h3-7H,1-2H2;3-4,10H,1-2,5-7H2;3-6H,1-2H2;3-5H,1-2H2/b9-5+;9-4-;6-5-;5-4-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine?
N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine has a molecular weight of 427.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]methanimine;(3Z)-hexa-1,3,5-triene;(4Z)-3-methylidene-4-prop-2-enylidenepiperidine;(2E)-3-methylidene-2-prop-2-enylidenepyridine is sourced from PubChem (CID 159489359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).