1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide

C27H47N3O3 — CID 66980870

IUPAC1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
SMILESCC1CCCCC1C(CC(N)=O)(C(N)=O)C(C(N)=O)(C1CCCCC1C)C1CCCCC1C
InChIInChI=1S/C27H47N3O3/c1-17-10-4-7-13-20(17)26(24(29)32,16-23(28)31)27(25(30)33,21-14-8-5-11-18(21)2)22-15-9-6-12-19(22)3/h17-22H,4-16H2,1-3H3,(H2,28,31)(H2,29,32)(H2,30,33)
InChIKeyZBMXWAUSOIAPDW-UHFFFAOYSA-N
MW461.69 g/mol
LogP4.28
Rot. Bonds8

About 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide

1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide (PubChem CID 66980870) has the molecular formula C27H47N3O3 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
PubChem CID66980870
Molecular FormulaC27H47N3O3
Molecular Weight461.69 g/mol
Exact Mass461.36
IUPAC Name1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
SMILESCC1CCCCC1C(CC(N)=O)(C(N)=O)C(C(N)=O)(C1CCCCC1C)C1CCCCC1C
InChIInChI=1S/C27H47N3O3/c1-17-10-4-7-13-20(17)26(24(29)32,16-23(28)31)27(25(30)33,21-14-8-5-11-18(21)2)22-15-9-6-12-19(22)3/h17-22H,4-16H2,1-3H3,(H2,28,31)(H2,29,32)(H2,30,33)
InChIKeyZBMXWAUSOIAPDW-UHFFFAOYSA-N
XLogP4.28
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide (CID 66980870) is 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide is CC1CCCCC1C(CC(N)=O)(C(N)=O)C(C(N)=O)(C1CCCCC1C)C1CCCCC1C.
What is the InChIKey of 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The InChIKey is ZBMXWAUSOIAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O3/c1-17-10-4-7-13-20(17)26(24(29)32,16-23(28)31)27(25(30)33,21-14-8-5-11-18(21)2)22-15-9-6-12-19(22)3/h17-22H,4-16H2,1-3H3,(H2,28,31)(H2,29,32)(H2,30,33).
What are the key properties of 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide has a molecular weight of 461.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 66980870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).