(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile

C23H33N3 — CID 138528375

IUPAC(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile
SMILESC=C(NCCC)/C(=C\C(C#N)=C/C)C(=C)NC(C)C(/C=C\C)=C/C=C/C
InChIInChI=1S/C23H33N3/c1-8-12-14-22(13-9-2)18(5)26-20(7)23(16-21(11-4)17-24)19(6)25-15-10-3/h8-9,11-14,16,18,25-26H,6-7,10,15H2,1-5H3/b12-8+,13-9-,21-11+,22-14+,23-16+
InChIKeyTWJCQVSAZFABNZ-AWXPVZNNSA-N
MW351.54 g/mol
LogP5.47
Rot. Bonds11

About (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile

(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile (PubChem CID 138528375) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile
PubChem CID138528375
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile
SMILESC=C(NCCC)/C(=C\C(C#N)=C/C)C(=C)NC(C)C(/C=C\C)=C/C=C/C
InChIInChI=1S/C23H33N3/c1-8-12-14-22(13-9-2)18(5)26-20(7)23(16-21(11-4)17-24)19(6)25-15-10-3/h8-9,11-14,16,18,25-26H,6-7,10,15H2,1-5H3/b12-8+,13-9-,21-11+,22-14+,23-16+
InChIKeyTWJCQVSAZFABNZ-AWXPVZNNSA-N
XLogP5.47
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
CID 166078252
(2E,4E)-4-ethenyl-3-[[[(E)-1-fluoroprop-1-en-2-yl]amino]methyl]-2-methylhexa-2,4-dienenitrile
CID 144137386
4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598922
(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
CID 89374358
4,6-Dimethyl-1,2-dihydropyridine-3-carbonitrile
CID 118486772
2,6-Dimethyl-1,2-dihydropyridine-4-carbonitrile
CID 129041886
2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine
CID 129055603
(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine
CID 129130433
(2Z,4E,5Z)-4-ethylidene-3-methyl-N-[(4Z)-3-methylidenehepta-4,6-dien-2-yl]hepta-2,5-dien-2-amine
CID 129237365
N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine
CID 130334737
3-methylidene-N-[1-(5-methyl-6-propyl-1,2-dihydropyridin-3-yl)ethyl]-N-propan-2-ylpent-1-en-2-amine
CID 130390137
(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine
CID 131972691

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile (CID 138528375) is (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile is C=C(NCCC)/C(=C\C(C#N)=C/C)C(=C)NC(C)C(/C=C\C)=C/C=C/C.
What is the InChIKey of (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile?
The InChIKey is TWJCQVSAZFABNZ-AWXPVZNNSA-N. The full InChI is InChI=1S/C23H33N3/c1-8-12-14-22(13-9-2)18(5)26-20(7)23(16-21(11-4)17-24)19(6)25-15-10-3/h8-9,11-14,16,18,25-26H,6-7,10,15H2,1-5H3/b12-8+,13-9-,21-11+,22-14+,23-16+.
What are the key properties of (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile?
(2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile has a molecular weight of 351.54 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-4-[1-[[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]amino]ethenyl]-5-(propylamino)hexa-3,5-dienenitrile is sourced from PubChem (CID 138528375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).