1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide

C36H44N6O6 — CID 88912691

IUPAC1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide
SMILESCN(CCNC(=O)CC(CC(=O)NCCN(C)c1ccc(C=O)cc1)C(=O)NCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C36H44N6O6/c1-40(31-10-4-27(24-43)5-11-31)19-16-37-34(46)22-30(36(48)39-18-21-42(3)33-14-8-29(26-45)9-15-33)23-35(47)38-17-20-41(2)32-12-6-28(25-44)7-13-32/h4-15,24-26,30H,16-23H2,1-3H3,(H,37,46)(H,38,47)(H,39,48)
InChIKeySXWBMSDVYYLYMR-UHFFFAOYSA-N
MW656.78 g/mol
LogP2.58
Rot. Bonds20

About 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide (PubChem CID 88912691) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide
PubChem CID88912691
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide
SMILESCN(CCNC(=O)CC(CC(=O)NCCN(C)c1ccc(C=O)cc1)C(=O)NCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C36H44N6O6/c1-40(31-10-4-27(24-43)5-11-31)19-16-37-34(46)22-30(36(48)39-18-21-42(3)33-14-8-29(26-45)9-15-33)23-35(47)38-17-20-41(2)32-12-6-28(25-44)7-13-32/h4-15,24-26,30H,16-23H2,1-3H3,(H,37,46)(H,38,47)(H,39,48)
InChIKeySXWBMSDVYYLYMR-UHFFFAOYSA-N
XLogP2.58
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide (CID 88912691) is 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide is CN(CCNC(=O)CC(CC(=O)NCCN(C)c1ccc(C=O)cc1)C(=O)NCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1.
What is the InChIKey of 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide?
The InChIKey is SXWBMSDVYYLYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-40(31-10-4-27(24-43)5-11-31)19-16-37-34(46)22-30(36(48)39-18-21-42(3)33-14-8-29(26-45)9-15-33)23-35(47)38-17-20-41(2)32-12-6-28(25-44)7-13-32/h4-15,24-26,30H,16-23H2,1-3H3,(H,37,46)(H,38,47)(H,39,48).
What are the key properties of 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide has a molecular weight of 656.78 g/mol, XLogP of 2.58, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris[2-(4-formyl-N-methylanilino)ethyl]propane-1,2,3-tricarboxamide is sourced from PubChem (CID 88912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).