(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine

C25H37N3 — CID 123207993

IUPAC(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine
SMILES[H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCN1C=CC(C)C(C)=C1
InChIInChI=1S/C25H37N3/c1-7-10-12-13-23(9-3)25(26)24(14-11-8-2)27-22(6)16-18-28-17-15-20(4)21(5)19-28/h7,10-11,13-17,19-20,26H,8-9,12,18H2,1-6H3/b10-7?,14-11+,22-16?,23-13+,26-25+,27-24+
InChIKeyAJMXEMAJMBKQFX-BSQXPUHZSA-N
MW379.59 g/mol
LogP6.99
Rot. Bonds10

About (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine

(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine (PubChem CID 123207993) has the molecular formula C25H37N3 and a molecular weight of 379.59 g/mol. Its IUPAC name is (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine.

Molecular Properties

Compound Name(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine
PubChem CID123207993
Molecular FormulaC25H37N3
Molecular Weight379.59 g/mol
Exact Mass379.30
IUPAC Name(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine
SMILES[H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCN1C=CC(C)C(C)=C1
InChIInChI=1S/C25H37N3/c1-7-10-12-13-23(9-3)25(26)24(14-11-8-2)27-22(6)16-18-28-17-15-20(4)21(5)19-28/h7,10-11,13-17,19-20,26H,8-9,12,18H2,1-6H3/b10-7?,14-11+,22-16?,23-13+,26-25+,27-24+
InChIKeyAJMXEMAJMBKQFX-BSQXPUHZSA-N
XLogP6.99
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine with MolForge

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Related Compounds

(4E,7Z)-4,13-dimethyl-2-N-[(E)-3-(4-methylidene-1-pyridinyl)prop-1-enyl]tetradeca-4,7,9,13-tetraene-2,3-diimine
CID 123920861
(Z)-N-[(6Z,8Z)-deca-6,8-dienyl]-1-(3-methylcyclohexa-1,5-dien-1-yl)pent-2-en-1-imine;(1Z,3Z)-4-ethylhexa-1,3,5-trien-1-amine;molecular hydrogen
CID 143621274
(1Z,3Z,5E)-5-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-3-N,3-N,4-trimethylhexa-1,3,5-triene-1,3,6-triamine;ethane;propane
CID 143922562
ethane;(2E,4Z)-N-[[5-ethyl-4-methyl-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-methylhepta-2,4,6-trien-3-amine;molecular hydrogen;propane
CID 168936828
1-[6-(2,2-Dimethylpropylimino)cyclohex-2-en-1-ylidene]-3-methyl-2-methylidenebutan-1-amine
CID 173733380
1-[(2E)-5,8-dimethyl-4,5-dihydroazocin-7-yl]propan-1-imine
CID 173758119
(2E,5Z)-N-butan-2-yl-N-[(Z)-3-ethenyliminohex-4-en-2-yl]-7-ethyl-2,3-dimethylnona-2,5-dien-1-amine
CID 173945657

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine?
The IUPAC name of (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine (CID 123207993) is (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine.
What is the SMILES notation for (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine?
The canonical SMILES for (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine is [H]N=C(/C(=C/CC=CC)CC)C(/C=C/CC)=N/C(C)=CCN1C=CC(C)C(C)=C1.
What is the InChIKey of (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine?
The InChIKey is AJMXEMAJMBKQFX-BSQXPUHZSA-N. The full InChI is InChI=1S/C25H37N3/c1-7-10-12-13-23(9-3)25(26)24(14-11-8-2)27-22(6)16-18-28-17-15-20(4)21(5)19-28/h7,10-11,13-17,19-20,26H,8-9,12,18H2,1-6H3/b10-7?,14-11+,22-16?,23-13+,26-25+,27-24+.
What are the key properties of (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine?
(3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine has a molecular weight of 379.59 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-5-N-[4-(3,4-dimethyl-4H-pyridin-1-yl)but-2-en-2-yl]-7-ethyldodeca-3,7,10-triene-5,6-diimine is sourced from PubChem (CID 123207993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).