1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide

C33H63N3O3 — CID 102292990

IUPAC1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCC(C)NC(=O)C1CC(C(=O)NC(C)CCCCCC)CC(C(=O)NC(C)CCCCCC)C1
InChIInChI=1S/C33H63N3O3/c1-7-10-13-16-19-25(4)34-31(37)28-22-29(32(38)35-26(5)20-17-14-11-8-2)24-30(23-28)33(39)36-27(6)21-18-15-12-9-3/h25-30H,7-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyFRUPQGHTSJIZNC-UHFFFAOYSA-N
MW549.89 g/mol
LogP7.44
Rot. Bonds21

About 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide

1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide (PubChem CID 102292990) has the molecular formula C33H63N3O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
PubChem CID102292990
Molecular FormulaC33H63N3O3
Molecular Weight549.89 g/mol
Exact Mass549.49
IUPAC Name1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCC(C)NC(=O)C1CC(C(=O)NC(C)CCCCCC)CC(C(=O)NC(C)CCCCCC)C1
InChIInChI=1S/C33H63N3O3/c1-7-10-13-16-19-25(4)34-31(37)28-22-29(32(38)35-26(5)20-17-14-11-8-2)24-30(23-28)33(39)36-27(6)21-18-15-12-9-3/h25-30H,7-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyFRUPQGHTSJIZNC-UHFFFAOYSA-N
XLogP7.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
CID 143290950
N-heptan-2-ylcyclohex-3-ene-1-carboxamide
CID 134055913
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
(3R)-N-[(2R)-heptan-2-yl]oxolane-3-carboxamide
CID 95271153
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
1-(2,2-dimethylpropanoyl)-N-[(2R)-octan-2-yl]piperidine-4-carboxamide
CID 27243583
(3S)-N-heptan-2-ylpiperidine-3-carboxamide
CID 81123711
N-dodecan-2-ylpropanamide
CID 174988669
5-amino-2,4-dimethyl-N-octan-2-ylcyclohexane-1-carboxamide
CID 102706657
4-methyl-N-octan-2-ylpyrrolidine-3-carboxamide
CID 63714459

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide (CID 102292990) is 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide is CCCCCCC(C)NC(=O)C1CC(C(=O)NC(C)CCCCCC)CC(C(=O)NC(C)CCCCCC)C1.
What is the InChIKey of 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide?
The InChIKey is FRUPQGHTSJIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O3/c1-7-10-13-16-19-25(4)34-31(37)28-22-29(32(38)35-26(5)20-17-14-11-8-2)24-30(23-28)33(39)36-27(6)21-18-15-12-9-3/h25-30H,7-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide has a molecular weight of 549.89 g/mol, XLogP of 7.44, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 102292990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).