2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine

C24H35N — CID 91318570

IUPAC2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CC(C(=C)C(C)=CC)CC=C1CC(=C=C)C(CCC)CCC
InChIInChI=1S/C24H35N/c1-7-11-22(12-8-2)20(10-4)17-23-14-13-21(15-16-24(23)25)19(6)18(5)9-3/h9,14-16,21-22,25H,4,6-8,11-13,17H2,1-3,5H3/b18-9?,25-24+
InChIKeyQYRGYOQUCXBXAV-MRHKATQMSA-N
MW337.55 g/mol
LogP7.35
Rot. Bonds9

About 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine

2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine (PubChem CID 91318570) has the molecular formula C24H35N and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine
PubChem CID91318570
Molecular FormulaC24H35N
Molecular Weight337.55 g/mol
Exact Mass337.28
IUPAC Name2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CC(C(=C)C(C)=CC)CC=C1CC(=C=C)C(CCC)CCC
InChIInChI=1S/C24H35N/c1-7-11-22(12-8-2)20(10-4)17-23-14-13-21(15-16-24(23)25)19(6)18(5)9-3/h9,14-16,21-22,25H,4,6-8,11-13,17H2,1-3,5H3/b18-9?,25-24+
InChIKeyQYRGYOQUCXBXAV-MRHKATQMSA-N
XLogP7.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine
CID 91266149
8-Ethenyl-2,4-difluoro-5,12-dimethyl-3-(trifluoromethyl)tetradeca-2,4,7-trien-6-imine
CID 91463138
1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine
CID 135190461
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine
CID 166989027
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
(8Z,10Z)-tricyclo[10.4.0.03,8]hexadeca-1(16),4,6,8,10,14-hexaen-2-imine
CID 23051203
Tricyclo[10.4.0.04,9]hexadeca-1(16),6,8,10,14-pentaen-2-imine
CID 56995744
(3S)-3-(4-octylcyclohexa-2,4-dien-1-yl)cyclopentan-1-imine
CID 68219189
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine?
The IUPAC name of 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine (CID 91318570) is 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine?
The canonical SMILES for 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine is [H]/N=C1\C=CC(C(=C)C(C)=CC)CC=C1CC(=C=C)C(CCC)CCC.
What is the InChIKey of 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine?
The InChIKey is QYRGYOQUCXBXAV-MRHKATQMSA-N. The full InChI is InChI=1S/C24H35N/c1-7-11-22(12-8-2)20(10-4)17-23-14-13-21(15-16-24(23)25)19(6)18(5)9-3/h9,14-16,21-22,25H,4,6-8,11-13,17H2,1-3,5H3/b18-9?,25-24+.
What are the key properties of 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine?
2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine has a molecular weight of 337.55 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylidene-3-propylhexyl)-5-(3-methylpenta-1,3-dien-2-yl)cyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 91318570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).