1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine

C23H39N — CID 90751454

IUPAC1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine
SMILES[H]/N=C(\CC)C1CC1CC1CCCC(CC(C)=CC=C(C)CC)CC1
InChIInChI=1S/C23H39N/c1-5-17(3)10-11-18(4)14-19-8-7-9-20(13-12-19)15-21-16-22(21)23(24)6-2/h10-11,19-22,24H,5-9,12-16H2,1-4H3/b17-10?,18-11?,24-23+
InChIKeyPEDKDJFRRNDEER-HRXOBCANSA-N
MW329.57 g/mol
LogP7.33
Rot. Bonds8

About 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine

1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine (PubChem CID 90751454) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine.

Molecular Properties

Compound Name1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine
PubChem CID90751454
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine
SMILES[H]/N=C(\CC)C1CC1CC1CCCC(CC(C)=CC=C(C)CC)CC1
InChIInChI=1S/C23H39N/c1-5-17(3)10-11-18(4)14-19-8-7-9-20(13-12-19)15-21-16-22(21)23(24)6-2/h10-11,19-22,24H,5-9,12-16H2,1-4H3/b17-10?,18-11?,24-23+
InChIKeyPEDKDJFRRNDEER-HRXOBCANSA-N
XLogP7.33
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine?
The IUPAC name of 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine (CID 90751454) is 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine.
What is the SMILES notation for 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine?
The canonical SMILES for 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine is [H]/N=C(\CC)C1CC1CC1CCCC(CC(C)=CC=C(C)CC)CC1.
What is the InChIKey of 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine?
The InChIKey is PEDKDJFRRNDEER-HRXOBCANSA-N. The full InChI is InChI=1S/C23H39N/c1-5-17(3)10-11-18(4)14-19-8-7-9-20(13-12-19)15-21-16-22(21)23(24)6-2/h10-11,19-22,24H,5-9,12-16H2,1-4H3/b17-10?,18-11?,24-23+.
What are the key properties of 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine?
1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine has a molecular weight of 329.57 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2,5-dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine is sourced from PubChem (CID 90751454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).