(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile

C21H29N3 — CID 143185592

IUPAC(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile
SMILESC=C/C=C(NCCCC)/C(=C\C)C(/C#N)=C/C=C/C=C(N)\C=C/C
InChIInChI=1S/C21H29N3/c1-5-9-16-24-21(13-7-3)20(8-4)18(17-22)14-10-11-15-19(23)12-6-2/h6-8,10-15,24H,3,5,9,16,23H2,1-2,4H3/b11-10+,12-6-,18-14+,19-15+,20-8-,21-13+
InChIKeyZLRAPPQJHJWXJT-IVPWUIQJSA-N
MW323.48 g/mol
LogP4.82
Rot. Bonds10

About (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile

(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile (PubChem CID 143185592) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile
PubChem CID143185592
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile
SMILESC=C/C=C(NCCCC)/C(=C\C)C(/C#N)=C/C=C/C=C(N)\C=C/C
InChIInChI=1S/C21H29N3/c1-5-9-16-24-21(13-7-3)20(8-4)18(17-22)14-10-11-15-19(23)12-6-2/h6-8,10-15,24H,3,5,9,16,23H2,1-2,4H3/b11-10+,12-6-,18-14+,19-15+,20-8-,21-13+
InChIKeyZLRAPPQJHJWXJT-IVPWUIQJSA-N
XLogP4.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile with MolForge

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Launch Full Analysis

Related Compounds

(4Z,7Z,9Z)-5-(ethylamino)-12-fluoro-3-methyltrideca-4,7,9-trienenitrile
CID 132096150
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
CID 137465227
(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
CID 166078252
(2Z,5Z,6E)-6-(ethenylamino)-5-(2-fluoroethylidene)-2-methyl-4-methylidene-3-[(Z)-prop-1-enyl]nona-2,6-dienenitrile
CID 169885410
(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
CID 174256450
(2E,4E)-4-ethenyl-3-[[[(E)-1-fluoroprop-1-en-2-yl]amino]methyl]-2-methylhexa-2,4-dienenitrile
CID 144137386
5,6-Dimethyl-1,2-dihydropyridine-3-carbonitrile
CID 69510805
2-(Ethylamino)cyclohexa-2,4-diene-1-carbonitrile
CID 70333080
(3E,5E)-6-(1,2,3,6-tetrahydropyridin-4-yl)hexa-1,3,5-trien-3-amine
CID 88875884
5-Amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 89014244
(2E,3Z)-5-(2-aminoethylamino)-2-ethylidenehexa-3,5-dienenitrile
CID 89057244
(4Z,6Z)-8-N-ethyl-2-methylidenenona-4,6,8-triene-1,8-diamine
CID 89073961

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile?
The IUPAC name of (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile (CID 143185592) is (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile is C=C/C=C(NCCCC)/C(=C\C)C(/C#N)=C/C=C/C=C(N)\C=C/C.
What is the InChIKey of (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile?
The InChIKey is ZLRAPPQJHJWXJT-IVPWUIQJSA-N. The full InChI is InChI=1S/C21H29N3/c1-5-9-16-24-21(13-7-3)20(8-4)18(17-22)14-10-11-15-19(23)12-6-2/h6-8,10-15,24H,3,5,9,16,23H2,1-2,4H3/b11-10+,12-6-,18-14+,19-15+,20-8-,21-13+.
What are the key properties of (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile?
(2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile has a molecular weight of 323.48 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8Z)-7-amino-2-[(2Z,4E)-4-(butylamino)hepta-2,4,6-trien-3-yl]deca-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 143185592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).