7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine

C39H60N2 — CID 91134333

IUPAC7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine
SMILES[H]/N=c1\cc(CC)cc(C2CCCCCCC=C(CCCC)C(C)(C)C2CCCCCC)nc1C1=CC/C=C\C=C/C1
InChIInChI=1S/C39H60N2/c1-6-9-11-22-28-35-34(27-21-17-13-16-20-26-33(25-10-7-2)39(35,4)5)37-30-31(8-3)29-36(40)38(41-37)32-23-18-14-12-15-19-24-32/h12,14-15,18,24,26,29-30,34-35,40H,6-11,13,16-17,19-23,25,27-28H2,1-5H3/b15-12-,18-14-,32-24?,33-26?,40-36+
InChIKeyREEXLKMXKPHAJN-XJBFXTMQSA-N
MW556.92 g/mol
LogP11.58
Rot. Bonds11

About 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine

7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine (PubChem CID 91134333) has the molecular formula C39H60N2 and a molecular weight of 556.92 g/mol. Its IUPAC name is 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine.

Molecular Properties

Compound Name7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine
PubChem CID91134333
Molecular FormulaC39H60N2
Molecular Weight556.92 g/mol
Exact Mass556.48
IUPAC Name7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine
SMILES[H]/N=c1\cc(CC)cc(C2CCCCCCC=C(CCCC)C(C)(C)C2CCCCCC)nc1C1=CC/C=C\C=C/C1
InChIInChI=1S/C39H60N2/c1-6-9-11-22-28-35-34(27-21-17-13-16-20-26-33(25-10-7-2)39(35,4)5)37-30-31(8-3)29-36(40)38(41-37)32-23-18-14-12-15-19-24-32/h12,14-15,18,24,26,29-30,34-35,40H,6-11,13,16-17,19-23,25,27-28H2,1-5H3/b15-12-,18-14-,32-24?,33-26?,40-36+
InChIKeyREEXLKMXKPHAJN-XJBFXTMQSA-N
XLogP11.58
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine with MolForge

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Related Compounds

(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine
CID 88952314
4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
(Z)-3-ethenyl-N-[(Z)-1-(3-ethyl-3,5,5-trimethylcyclohexyl)prop-1-enyl]-4,5-dimethylhex-3-en-2-imine
CID 134286915
(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine
CID 137483466
6-(4-Butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine
CID 138511975
4-(5,6-Dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane
CID 155690434
4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine
CID 167040697
(Z)-6-[1-[(3S)-2-aminohex-1-en-3-yl]cyclopropyl]-4-ethenylimino-3-propan-2-ylidenehex-1-en-1-amine
CID 169561681
(E)-4-ethyl-7,9,10-trimethyl-N-[(4E)-3-methylidene-5-(1-methyl-2-methylidenecyclohexyl)-4-propylhepta-1,4-dien-2-yl]tetradec-6-en-5-imine
CID 170029791

Frequently Asked Questions

What is the IUPAC name of 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine?
The IUPAC name of 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine (CID 91134333) is 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine.
What is the SMILES notation for 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine?
The canonical SMILES for 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine is [H]/N=c1\cc(CC)cc(C2CCCCCCC=C(CCCC)C(C)(C)C2CCCCCC)nc1C1=CC/C=C\C=C/C1.
What is the InChIKey of 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine?
The InChIKey is REEXLKMXKPHAJN-XJBFXTMQSA-N. The full InChI is InChI=1S/C39H60N2/c1-6-9-11-22-28-35-34(27-21-17-13-16-20-26-33(25-10-7-2)39(35,4)5)37-30-31(8-3)29-36(40)38(41-37)32-23-18-14-12-15-19-24-32/h12,14-15,18,24,26,29-30,34-35,40H,6-11,13,16-17,19-23,25,27-28H2,1-5H3/b15-12-,18-14-,32-24?,33-26?,40-36+.
What are the key properties of 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine?
7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine has a molecular weight of 556.92 g/mol, XLogP of 11.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine is sourced from PubChem (CID 91134333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).