N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane

C46H89N — CID 169000894

IUPACN-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane
SMILESC=C(CCCN(C)CCCC(=C)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)C)CC1.CCCC(C)C
InChIInChI=1S/C40H75N.C6H14/c1-32(2)14-9-16-34(5)17-11-21-38-24-28-40(29-25-38)36(7)19-13-31-41(8)30-12-18-35(6)39-26-22-37(23-27-39)20-10-15-33(3)4;1-4-5-6(2)3/h32-34,37-40H,6-7,9-31H2,1-5,8H3;6H,4-5H2,1-3H3
InChIKeyIKYGLRKONVMUKR-UHFFFAOYSA-N
MW656.23 g/mol
LogP15.11
Rot. Bonds24

About N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane

N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane (PubChem CID 169000894) has the molecular formula C46H89N and a molecular weight of 656.23 g/mol. Its IUPAC name is N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane.

Molecular Properties

Compound NameN-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane
PubChem CID169000894
Molecular FormulaC46H89N
Molecular Weight656.23 g/mol
Exact Mass655.70
IUPAC NameN-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane
SMILESC=C(CCCN(C)CCCC(=C)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)C)CC1.CCCC(C)C
InChIInChI=1S/C40H75N.C6H14/c1-32(2)14-9-16-34(5)17-11-21-38-24-28-40(29-25-38)36(7)19-13-31-41(8)30-12-18-35(6)39-26-22-37(23-27-39)20-10-15-33(3)4;1-4-5-6(2)3/h32-34,37-40H,6-7,9-31H2,1-5,8H3;6H,4-5H2,1-3H3
InChIKeyIKYGLRKONVMUKR-UHFFFAOYSA-N
XLogP15.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.23
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane?
The IUPAC name of N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane (CID 169000894) is N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane.
What is the SMILES notation for N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane?
The canonical SMILES for N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane is C=C(CCCN(C)CCCC(=C)C1CCC(CCCC(C)CCCC(C)C)CC1)C1CCC(CCCC(C)C)CC1.CCCC(C)C.
What is the InChIKey of N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane?
The InChIKey is IKYGLRKONVMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75N.C6H14/c1-32(2)14-9-16-34(5)17-11-21-38-24-28-40(29-25-38)36(7)19-13-31-41(8)30-12-18-35(6)39-26-22-37(23-27-39)20-10-15-33(3)4;1-4-5-6(2)3/h32-34,37-40H,6-7,9-31H2,1-5,8H3;6H,4-5H2,1-3H3.
What are the key properties of N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane?
N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane has a molecular weight of 656.23 g/mol, XLogP of 15.11, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane is sourced from PubChem (CID 169000894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).