N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide

C21H29N3 — CID 142950039

IUPACN-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide
SMILESC=C/C(C)=C\C(=C/C)N/C(C)=N/C=N/C(C=C)=C/C=C(C)/C=C/C
InChIInChI=1S/C21H29N3/c1-8-12-18(6)13-14-20(10-3)23-16-22-19(7)24-21(11-4)15-17(5)9-2/h8-16H,2-3H2,1,4-7H3,(H,22,23,24)/b12-8+,17-15-,18-13+,20-14+,21-11+
InChIKeyIOKQGFWIFTYTRR-ACKSVPBJSA-N
MW323.48 g/mol
LogP5.65
Rot. Bonds8

About N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide

N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide (PubChem CID 142950039) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide.

Molecular Properties

Compound NameN-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide
PubChem CID142950039
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide
SMILESC=C/C(C)=C\C(=C/C)N/C(C)=N/C=N/C(C=C)=C/C=C(C)/C=C/C
InChIInChI=1S/C21H29N3/c1-8-12-18(6)13-14-20(10-3)23-16-22-19(7)24-21(11-4)15-17(5)9-2/h8-16H,2-3H2,1,4-7H3,(H,22,23,24)/b12-8+,17-15-,18-13+,20-14+,21-11+
InChIKeyIOKQGFWIFTYTRR-ACKSVPBJSA-N
XLogP5.65
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide
CID 123176518
N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
CID 134187538
N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-propan-2-ylidenepyridin-2-amine
CID 156033214
N'-[(3Z)-2,4-difluorohexa-1,3,5-trien-3-yl]-N-[(3E)-2-methylpenta-1,3-dien-3-yl]ethanimidamide
CID 144199924
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine
CID 155584311
N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine
CID 90804757
N'-methyl-N-(2-methylcyclohepta-1,4,6-trien-1-yl)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethanimidamide
CID 90949376
6-But-1-enyl-2,4-dimethyl-1,4-dihydropyrimidine
CID 91498996
N-[(5Z,6E)-6-[(Z)-but-2-enylidene]-5-ethylidene-2-pyridinyl]-2,3-dihydropyrazin-5-amine
CID 117813789
N-[(5Z,6E)-5-[(Z)-but-2-enylidene]-6-ethylidene-3-pyridinyl]-2,3-dihydropyrazin-5-amine
CID 117813887
4-ethyl-2-methyl-6-[(1Z)-penta-1,3-dienyl]-1,4-dihydropyrimidine
CID 123186985

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide?
The IUPAC name of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide (CID 142950039) is N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide.
What is the SMILES notation for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide?
The canonical SMILES for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide is C=C/C(C)=C\C(=C/C)N/C(C)=N/C=N/C(C=C)=C/C=C(C)/C=C/C.
What is the InChIKey of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide?
The InChIKey is IOKQGFWIFTYTRR-ACKSVPBJSA-N. The full InChI is InChI=1S/C21H29N3/c1-8-12-18(6)13-14-20(10-3)23-16-22-19(7)24-21(11-4)15-17(5)9-2/h8-16H,2-3H2,1,4-7H3,(H,22,23,24)/b12-8+,17-15-,18-13+,20-14+,21-11+.
What are the key properties of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide?
N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide has a molecular weight of 323.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide is sourced from PubChem (CID 142950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).