3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine

C29H43N — CID 123161981

IUPAC3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(C(C)CC=C(CC)C2=CC=C=CC(CC)C2)C(C(C)CC(C)C=C)CC1
InChIInChI=1S/C29H43N/c1-7-21(4)18-23(6)28-17-16-27(30)20-29(28)22(5)14-15-25(9-3)26-13-11-10-12-24(8-2)19-26/h7,11-13,15,20-24,28,30H,1,8-9,14,16-19H2,2-6H3/b25-15?,30-27+
InChIKeyJQNSNQKUUBRTOY-OMNJLFITSA-N
MW405.67 g/mol
LogP8.62
Rot. Bonds10

About 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine

3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine (PubChem CID 123161981) has the molecular formula C29H43N and a molecular weight of 405.67 g/mol. Its IUPAC name is 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine
PubChem CID123161981
Molecular FormulaC29H43N
Molecular Weight405.67 g/mol
Exact Mass405.34
IUPAC Name3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine
SMILES[H]/N=C1/C=C(C(C)CC=C(CC)C2=CC=C=CC(CC)C2)C(C(C)CC(C)C=C)CC1
InChIInChI=1S/C29H43N/c1-7-21(4)18-23(6)28-17-16-27(30)20-29(28)22(5)14-15-25(9-3)26-13-11-10-12-24(8-2)19-26/h7,11-13,15,20-24,28,30H,1,8-9,14,16-19H2,2-6H3/b25-15?,30-27+
InChIKeyJQNSNQKUUBRTOY-OMNJLFITSA-N
XLogP8.62
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine with MolForge

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Launch Full Analysis

Related Compounds

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CID 91266149
(2E)-1-cyclopentyl-2-[(6R)-5-(4,4-difluorocycloheptyl)-2,3,6-trimethylcyclohexa-2,4-dien-1-ylidene]ethanimine
CID 129066310
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
6-(2-Iminocyclohexyl)cyclohexa-2,4-dien-1-imine
CID 134859228
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
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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
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine?
The IUPAC name of 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine (CID 123161981) is 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine.
What is the SMILES notation for 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine?
The canonical SMILES for 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine is [H]/N=C1/C=C(C(C)CC=C(CC)C2=CC=C=CC(CC)C2)C(C(C)CC(C)C=C)CC1.
What is the InChIKey of 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine?
The InChIKey is JQNSNQKUUBRTOY-OMNJLFITSA-N. The full InChI is InChI=1S/C29H43N/c1-7-21(4)18-23(6)28-17-16-27(30)20-29(28)22(5)14-15-25(9-3)26-13-11-10-12-24(8-2)19-26/h7,11-13,15,20-24,28,30H,1,8-9,14,16-19H2,2-6H3/b25-15?,30-27+.
What are the key properties of 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine?
3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine has a molecular weight of 405.67 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-ethylcyclohepta-1,3,4-trien-1-yl)hept-4-en-2-yl]-4-(4-methylhex-5-en-2-yl)cyclohex-2-en-1-imine is sourced from PubChem (CID 123161981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).