1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide

C39H69N3O3 — CID 121284589

IUPAC1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide
SMILESCCCCCCCCCCNC(=O)c1cc(C(N)=O)cc(C(=O)N(CCCCCCCCCC)CCCCCCCCCC)c1
InChIInChI=1S/C39H69N3O3/c1-4-7-10-13-16-19-22-25-28-41-38(44)35-31-34(37(40)43)32-36(33-35)39(45)42(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h31-33H,4-30H2,1-3H3,(H2,40,43)(H,41,44)
InChIKeyURBYHUZBJZVHQA-UHFFFAOYSA-N
MW628.00 g/mol
LogP10.38
Rot. Bonds30

About 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide

1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide (PubChem CID 121284589) has the molecular formula C39H69N3O3 and a molecular weight of 628.00 g/mol. Its IUPAC name is 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide
PubChem CID121284589
Molecular FormulaC39H69N3O3
Molecular Weight628.00 g/mol
Exact Mass627.53
IUPAC Name1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide
SMILESCCCCCCCCCCNC(=O)c1cc(C(N)=O)cc(C(=O)N(CCCCCCCCCC)CCCCCCCCCC)c1
InChIInChI=1S/C39H69N3O3/c1-4-7-10-13-16-19-22-25-28-41-38(44)35-31-34(37(40)43)32-36(33-35)39(45)42(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h31-33H,4-30H2,1-3H3,(H2,40,43)(H,41,44)
InChIKeyURBYHUZBJZVHQA-UHFFFAOYSA-N
XLogP10.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.00
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
3-N-pentyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109107218
3,5-diamino-N-hexadecylbenzamide
CID 54469516
5-acetyl-3-N-propylbenzene-1,3-dicarboxamide
CID 126540698
5-amino-3-N,3-N-dimethyl-1-N-pentylbenzene-1,3-dicarboxamide
CID 171662867
3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
CID 118731888
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-N-benzyl-1-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 91500084
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
3,4-diamino-N-dodecylbenzamide
CID 22411166
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide (CID 121284589) is 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide is CCCCCCCCCCNC(=O)c1cc(C(N)=O)cc(C(=O)N(CCCCCCCCCC)CCCCCCCCCC)c1.
What is the InChIKey of 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide?
The InChIKey is URBYHUZBJZVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N3O3/c1-4-7-10-13-16-19-22-25-28-41-38(44)35-31-34(37(40)43)32-36(33-35)39(45)42(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h31-33H,4-30H2,1-3H3,(H2,40,43)(H,41,44).
What are the key properties of 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide?
1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide has a molecular weight of 628.00 g/mol, XLogP of 10.38, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,3-N-tris-decylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 121284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).