trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide

C40H78N2O2 — CID 177421877

IUPACtrans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCCC[C@H]1C(N)=O
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-42(40(44)38-34-30-29-33-37(38)39(41)43)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,41,43)/t37-,38-/m1/s1
InChIKeyHDXSYDKDWVUGKL-XPSQVAKYSA-N
MW619.08 g/mol
LogP12.07
Rot. Bonds32

About trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide

trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide (PubChem CID 177421877) has the molecular formula C40H78N2O2 and a molecular weight of 619.08 g/mol. Its IUPAC name is trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide
PubChem CID177421877
Molecular FormulaC40H78N2O2
Molecular Weight619.08 g/mol
Exact Mass618.61
IUPAC Nametrans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCCC[C@H]1C(N)=O
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-42(40(44)38-34-30-29-33-37(38)39(41)43)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,41,43)/t37-,38-/m1/s1
InChIKeyHDXSYDKDWVUGKL-XPSQVAKYSA-N
XLogP12.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dipentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978393
N-(2-amino-2-oxoethyl)-2-hydroxy-N-pentylcyclopentane-1-carboxamide
CID 110026504
1-N-[3-[heptyl(methyl)amino]-3-oxopropyl]-1-N-methyl-2-N,2-N-bis(2-methylpropyl)cyclohexane-1,2-dicarboxamide
CID 622301
N-heptyl-N-(3-hydroxypropyl)-2-methylpyrrolidine-3-carboxamide
CID 79388298
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
4-amino-N,N-dipentylcyclohexane-1-carboxamide
CID 60947028
decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
CID 593125
(2R)-N,N-dipentylpiperidine-2-carboxamide
CID 93372342
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
1-butyl-1-dodecylurea
CID 168918855
N,N-dihexylpiperidine-4-carboxamide
CID 60947458
N,N-di(icosyl)acetamide
CID 57063838

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide (CID 177421877) is trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H]1CCCC[C@H]1C(N)=O.
What is the InChIKey of trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide?
The InChIKey is HDXSYDKDWVUGKL-XPSQVAKYSA-N. The full InChI is InChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-42(40(44)38-34-30-29-33-37(38)39(41)43)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,41,43)/t37-,38-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide?
trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide has a molecular weight of 619.08 g/mol, XLogP of 12.07, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N,2-N-dihexadecylcyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 177421877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).