N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine

C39H78N4 — CID 139658583

IUPACN-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C39H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39-43-38-40-37-41-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3
InChIKeySGVMKEQMQFEKSO-UHFFFAOYSA-N
MW603.08 g/mol
LogP13.06
Rot. Bonds36

About N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine

N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine (PubChem CID 139658583) has the molecular formula C39H78N4 and a molecular weight of 603.08 g/mol. Its IUPAC name is N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine.

Molecular Properties

Compound NameN-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
PubChem CID139658583
Molecular FormulaC39H78N4
Molecular Weight603.08 g/mol
Exact Mass602.62
IUPAC NameN-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C39H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39-43-38-40-37-41-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3
InChIKeySGVMKEQMQFEKSO-UHFFFAOYSA-N
XLogP13.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 513.06
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

N-octyl-N-(pyrazol-1-ylmethyl)octan-1-amine
CID 3825280
N-[(3-butyl-1,2,4-triazol-1-yl)methyl]-N-pentylpentan-1-amine
CID 159936567
N,N-dioctyloctan-1-amine
CID 14227
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine?
The IUPAC name of N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine (CID 139658583) is N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine.
What is the SMILES notation for N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine?
The canonical SMILES for N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cn1cncn1.
What is the InChIKey of N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine?
The InChIKey is SGVMKEQMQFEKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(39-43-38-40-37-41-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3.
What are the key properties of N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine?
N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine has a molecular weight of 603.08 g/mol, XLogP of 13.06, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine is sourced from PubChem (CID 139658583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).