N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine

C35H58N4 — CID 19758485

IUPACN-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCN1CN(c2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C35H58N4/c1-3-5-7-9-11-19-27-36(28-20-12-10-8-6-4-2)29-21-22-30-37-31-38(34-23-15-13-16-24-34)33-39(32-37)35-25-17-14-18-26-35/h13-18,23-26H,3-12,19-22,27-33H2,1-2H3
InChIKeyFVVJBPPPRXNPIM-UHFFFAOYSA-N
MW534.88 g/mol
LogP8.99
Rot. Bonds21

About N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine

N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine (PubChem CID 19758485) has the molecular formula C35H58N4 and a molecular weight of 534.88 g/mol. Its IUPAC name is N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine
PubChem CID19758485
Molecular FormulaC35H58N4
Molecular Weight534.88 g/mol
Exact Mass534.47
IUPAC NameN-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCN1CN(c2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C35H58N4/c1-3-5-7-9-11-19-27-36(28-20-12-10-8-6-4-2)29-21-22-30-37-31-38(34-23-15-13-16-24-34)33-39(32-37)35-25-17-14-18-26-35/h13-18,23-26H,3-12,19-22,27-33H2,1-2H3
InChIKeyFVVJBPPPRXNPIM-UHFFFAOYSA-N
XLogP8.99
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.88
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Centralite
CID 6828
Octyldiphenylamine
CID 66575
1,6-Bis(4-phenylpiperazin-1-yl)hexane
CID 11567667
Hexahydro-1,3,5-triphenyl-1,3,5-triazine
CID 7065
4-ethyl-N,N-diphenylpiperazine-1-carboxamide
CID 1835483
1,3-Diphenylimidazolidine
CID 381071
N,N-Dioctadecylaniline
CID 4106142
1,4-Benzenediamine, N1,N1-bis[4-(diethylamino)phenyl]-N4,N4-diethyl-
CID 170520
1,3-Diphenyl-5-propyl-1,3,5-triazinane-2-thione
CID 1855107
1,3-Diphenyl-5-(propan-2-yl)-1,3,5-triazinane-2-thione
CID 1873082
4-methyl-N,N-diphenyl-1-piperazinecarboxamide
CID 23723105
1-Octyl-4-phenylpiperazine
CID 10423500

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine?
The IUPAC name of N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine (CID 19758485) is N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCN1CN(c2ccccc2)CN(c2ccccc2)C1.
What is the InChIKey of N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine?
The InChIKey is FVVJBPPPRXNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N4/c1-3-5-7-9-11-19-27-36(28-20-12-10-8-6-4-2)29-21-22-30-37-31-38(34-23-15-13-16-24-34)33-39(32-37)35-25-17-14-18-26-35/h13-18,23-26H,3-12,19-22,27-33H2,1-2H3.
What are the key properties of N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine?
N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine has a molecular weight of 534.88 g/mol, XLogP of 8.99, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-diphenyl-1,3,5-triazinan-1-yl)butyl]-N-octyloctan-1-amine is sourced from PubChem (CID 19758485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).