1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide

C36H71N3O3 — CID 88545273

IUPAC1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide
SMILESCCCC(CC)CC(C)CNC(=O)CC(CC(=O)NCC(C)CC(CC)CCC)C(=O)NCC(C)CC(CC)CCC
InChIInChI=1S/C36H71N3O3/c1-10-16-30(13-4)19-27(7)24-37-34(40)22-33(36(42)39-26-29(9)21-32(15-6)18-12-3)23-35(41)38-25-28(8)20-31(14-5)17-11-2/h27-33H,10-26H2,1-9H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyBEOBUGYPYJBHNP-UHFFFAOYSA-N
MW593.98 g/mol
LogP8.29
Rot. Bonds26

About 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide (PubChem CID 88545273) has the molecular formula C36H71N3O3 and a molecular weight of 593.98 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide
PubChem CID88545273
Molecular FormulaC36H71N3O3
Molecular Weight593.98 g/mol
Exact Mass593.55
IUPAC Name1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide
SMILESCCCC(CC)CC(C)CNC(=O)CC(CC(=O)NCC(C)CC(CC)CCC)C(=O)NCC(C)CC(CC)CCC
InChIInChI=1S/C36H71N3O3/c1-10-16-30(13-4)19-27(7)24-37-34(40)22-33(36(42)39-26-29(9)21-32(15-6)18-12-3)23-35(41)38-25-28(8)20-31(14-5)17-11-2/h27-33H,10-26H2,1-9H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyBEOBUGYPYJBHNP-UHFFFAOYSA-N
XLogP8.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide (CID 88545273) is 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide is CCCC(CC)CC(C)CNC(=O)CC(CC(=O)NCC(C)CC(CC)CCC)C(=O)NCC(C)CC(CC)CCC.
What is the InChIKey of 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide?
The InChIKey is BEOBUGYPYJBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N3O3/c1-10-16-30(13-4)19-27(7)24-37-34(40)22-33(36(42)39-26-29(9)21-32(15-6)18-12-3)23-35(41)38-25-28(8)20-31(14-5)17-11-2/h27-33H,10-26H2,1-9H3,(H,37,40)(H,38,41)(H,39,42).
What are the key properties of 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide has a molecular weight of 593.98 g/mol, XLogP of 8.29, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(4-ethyl-2-methylheptyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 88545273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).