1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one

C42H79Cl2NO2 — CID 140579267

IUPAC1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCCCC)CCC(N(Cl)Cl)CC1
InChIInChI=1S/C42H79Cl2NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)42(37-35-39(36-38-42)45(43)44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3
InChIKeyOAWJYZMKYVXEQE-UHFFFAOYSA-N
MW701.00 g/mol
LogP15.19
Rot. Bonds35

About 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one

1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one (PubChem CID 140579267) has the molecular formula C42H79Cl2NO2 and a molecular weight of 701.00 g/mol. Its IUPAC name is 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one.

Molecular Properties

Compound Name1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one
PubChem CID140579267
Molecular FormulaC42H79Cl2NO2
Molecular Weight701.00 g/mol
Exact Mass699.55
IUPAC Name1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCCCC)CCC(N(Cl)Cl)CC1
InChIInChI=1S/C42H79Cl2NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)42(37-35-39(36-38-42)45(43)44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3
InChIKeyOAWJYZMKYVXEQE-UHFFFAOYSA-N
XLogP15.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.00
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
1-(1-methoxy-4-methylcyclohexyl)octan-1-one
CID 116749039
nonadecanoyl chloride
CID 4250939
1-hexadecanoylcyclopropane-1-carboximidamide;hydrochloride
CID 162044829
1-(2-amino-1-methylcyclopentyl)octan-1-one
CID 116607169
1-(1-aminocyclobutyl)octan-1-one
CID 116598372
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-ethylcyclopentyl)heptan-1-one
CID 114966682
1-(2,2-dimethylcyclopentyl)heptan-1-one
CID 107186757
cyclohexane;octanoyl chloride
CID 175478267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one?
The IUPAC name of 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one (CID 140579267) is 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one.
What is the SMILES notation for 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one?
The canonical SMILES for 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)C1(C(=O)CCCCCCCCCCCCCCCCC)CCC(N(Cl)Cl)CC1.
What is the InChIKey of 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one?
The InChIKey is OAWJYZMKYVXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79Cl2NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)42(37-35-39(36-38-42)45(43)44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3.
What are the key properties of 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one?
1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one has a molecular weight of 701.00 g/mol, XLogP of 15.19, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dichloroamino)-1-octadecanoylcyclohexyl]octadecan-1-one is sourced from PubChem (CID 140579267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).