3-N,3-N-dioctadecylbenzene-1,3,5-triamine

C42H81N3 — CID 71347082

IUPAC3-N,3-N-dioctadecylbenzene-1,3,5-triamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cc(N)cc(N)c1
InChIInChI=1S/C42H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(42-38-40(43)37-41(44)39-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,43-44H2,1-2H3
InChIKeyZGNLUMMHOOHLEN-UHFFFAOYSA-N
MW628.13 g/mol
LogP14.18
Rot. Bonds35

About 3-N,3-N-dioctadecylbenzene-1,3,5-triamine

3-N,3-N-dioctadecylbenzene-1,3,5-triamine (PubChem CID 71347082) has the molecular formula C42H81N3 and a molecular weight of 628.13 g/mol. Its IUPAC name is 3-N,3-N-dioctadecylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name3-N,3-N-dioctadecylbenzene-1,3,5-triamine
PubChem CID71347082
Molecular FormulaC42H81N3
Molecular Weight628.13 g/mol
Exact Mass627.64
IUPAC Name3-N,3-N-dioctadecylbenzene-1,3,5-triamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cc(N)cc(N)c1
InChIInChI=1S/C42H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(42-38-40(43)37-41(44)39-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,43-44H2,1-2H3
InChIKeyZGNLUMMHOOHLEN-UHFFFAOYSA-N
XLogP14.18
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
3-N,3-N-dibutyl-5-ethoxybenzene-1,3-diamine
CID 80722097
2-N,2-N-dioctadecylanthracene-2,6-diamine
CID 139601167
5-decylbenzene-1,3-diamine
CID 134222532
2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
CID 150613789
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
N,N-diheptyl-4-methylaniline
CID 20558578
3-amino-5-[butyl(ethyl)amino]benzenesulfonamide
CID 54888110
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dioctadecylbenzene-1,3,5-triamine?
The IUPAC name of 3-N,3-N-dioctadecylbenzene-1,3,5-triamine (CID 71347082) is 3-N,3-N-dioctadecylbenzene-1,3,5-triamine.
What is the SMILES notation for 3-N,3-N-dioctadecylbenzene-1,3,5-triamine?
The canonical SMILES for 3-N,3-N-dioctadecylbenzene-1,3,5-triamine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1cc(N)cc(N)c1.
What is the InChIKey of 3-N,3-N-dioctadecylbenzene-1,3,5-triamine?
The InChIKey is ZGNLUMMHOOHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(42-38-40(43)37-41(44)39-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,43-44H2,1-2H3.
What are the key properties of 3-N,3-N-dioctadecylbenzene-1,3,5-triamine?
3-N,3-N-dioctadecylbenzene-1,3,5-triamine has a molecular weight of 628.13 g/mol, XLogP of 14.18, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dioctadecylbenzene-1,3,5-triamine is sourced from PubChem (CID 71347082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).