3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide

C35H55N3O — CID 70910374

IUPAC3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCC1C=CC=C(CC2=CC=C(NC(=O)C3=CC(N)=CC(N)C3)CC2)C1
InChIInChI=1S/C35H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-28-17-15-18-30(23-28)24-29-19-21-34(22-20-29)38-35(39)31-25-32(36)27-33(37)26-31/h15,17-19,21,25,27-28,33H,2-14,16,20,22-24,26,36-37H2,1H3,(H,38,39)
InChIKeyRHDRDOJLKUHKEJ-UHFFFAOYSA-N
MW533.85 g/mol
LogP8.58
Rot. Bonds18

About 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide

3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 70910374) has the molecular formula C35H55N3O and a molecular weight of 533.85 g/mol. Its IUPAC name is 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID70910374
Molecular FormulaC35H55N3O
Molecular Weight533.85 g/mol
Exact Mass533.43
IUPAC Name3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCC1C=CC=C(CC2=CC=C(NC(=O)C3=CC(N)=CC(N)C3)CC2)C1
InChIInChI=1S/C35H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-28-17-15-18-30(23-28)24-29-19-21-34(22-20-29)38-35(39)31-25-32(36)27-33(37)26-31/h15,17-19,21,25,27-28,33H,2-14,16,20,22-24,26,36-37H2,1H3,(H,38,39)
InChIKeyRHDRDOJLKUHKEJ-UHFFFAOYSA-N
XLogP8.58
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.85
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide (CID 70910374) is 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide is CCCCCCCCCCCCCCCC1C=CC=C(CC2=CC=C(NC(=O)C3=CC(N)=CC(N)C3)CC2)C1.
What is the InChIKey of 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RHDRDOJLKUHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-28-17-15-18-30(23-28)24-29-19-21-34(22-20-29)38-35(39)31-25-32(36)27-33(37)26-31/h15,17-19,21,25,27-28,33H,2-14,16,20,22-24,26,36-37H2,1H3,(H,38,39).
What are the key properties of 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 533.85 g/mol, XLogP of 8.58, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 70910374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).