1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine

C41H59NO — CID 91318087

IUPAC1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine
SMILESC=CC(C)(CCC)CCCc1ccc(C2=C(/N=C(\CC)C3=CCC(CC4C=C(C)C(C)=C4)C(OC)CC3)CCCC2)cc1
InChIInChI=1S/C41H59NO/c1-8-25-41(6,10-3)26-13-14-32-17-19-34(20-18-32)37-15-11-12-16-39(37)42-38(9-2)35-21-22-36(40(43-7)24-23-35)29-33-27-30(4)31(5)28-33/h10,17-21,27-28,33,36,40H,3,8-9,11-16,22-26,29H2,1-2,4-7H3/b42-38+
InChIKeyQBVJQFGAVIWNOR-WUHPQKATSA-N
MW581.93 g/mol
LogP11.79
Rot. Bonds14

About 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine

1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine (PubChem CID 91318087) has the molecular formula C41H59NO and a molecular weight of 581.93 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine
PubChem CID91318087
Molecular FormulaC41H59NO
Molecular Weight581.93 g/mol
Exact Mass581.46
IUPAC Name1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine
SMILESC=CC(C)(CCC)CCCc1ccc(C2=C(/N=C(\CC)C3=CCC(CC4C=C(C)C(C)=C4)C(OC)CC3)CCCC2)cc1
InChIInChI=1S/C41H59NO/c1-8-25-41(6,10-3)26-13-14-32-17-19-34(20-18-32)37-15-11-12-16-39(37)42-38(9-2)35-21-22-36(40(43-7)24-23-35)29-33-27-30(4)31(5)28-33/h10,17-21,27-28,33,36,40H,3,8-9,11-16,22-26,29H2,1-2,4-7H3/b42-38+
InChIKeyQBVJQFGAVIWNOR-WUHPQKATSA-N
XLogP11.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
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1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
CID 22089376
1-pentyl-4-prop-2-enylbenzene
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methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine?
The IUPAC name of 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine (CID 91318087) is 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine.
What is the SMILES notation for 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine?
The canonical SMILES for 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine is C=CC(C)(CCC)CCCc1ccc(C2=C(/N=C(\CC)C3=CCC(CC4C=C(C)C(C)=C4)C(OC)CC3)CCCC2)cc1.
What is the InChIKey of 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine?
The InChIKey is QBVJQFGAVIWNOR-WUHPQKATSA-N. The full InChI is InChI=1S/C41H59NO/c1-8-25-41(6,10-3)26-13-14-32-17-19-34(20-18-32)37-15-11-12-16-39(37)42-38(9-2)35-21-22-36(40(43-7)24-23-35)29-33-27-30(4)31(5)28-33/h10,17-21,27-28,33,36,40H,3,8-9,11-16,22-26,29H2,1-2,4-7H3/b42-38+.
What are the key properties of 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine?
1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine has a molecular weight of 581.93 g/mol, XLogP of 11.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine is sourced from PubChem (CID 91318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).