N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine

C32H58N4 — CID 67608822

IUPACN-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)n1nnc2ccccc21
InChIInChI=1S/C32H58N4/c1-4-6-8-10-12-14-16-18-20-24-28-35(29-25-21-19-17-15-13-11-9-7-5-2)30(3)36-32-27-23-22-26-31(32)33-34-36/h22-23,26-27,30H,4-21,24-25,28-29H2,1-3H3
InChIKeyAXPPHZOQCJKVFK-UHFFFAOYSA-N
MW498.84 g/mol
LogP10.09
Rot. Bonds24

About N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine

N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine (PubChem CID 67608822) has the molecular formula C32H58N4 and a molecular weight of 498.84 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
PubChem CID67608822
Molecular FormulaC32H58N4
Molecular Weight498.84 g/mol
Exact Mass498.47
IUPAC NameN-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)n1nnc2ccccc21
InChIInChI=1S/C32H58N4/c1-4-6-8-10-12-14-16-18-20-24-28-35(29-25-21-19-17-15-13-11-9-7-5-2)30(3)36-32-27-23-22-26-31(32)33-34-36/h22-23,26-27,30H,4-21,24-25,28-29H2,1-3H3
InChIKeyAXPPHZOQCJKVFK-UHFFFAOYSA-N
XLogP10.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 510.09
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

1-(1-chlorododecyl)benzotriazole
CID 4561404
1-tridecylbenzotriazole
CID 21059042
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
N-[benzotriazol-1-yl(furan-2-yl)methyl]-N-trimethylsilyloctan-1-amine
CID 10386178
silver 1-octylbenzotriazole
CID 19818350
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
N-[benzotriazol-1-yl(1H-indol-3-yl)methyl]-N-trimethylsilyloctan-1-amine
CID 10411357
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
CID 4610097

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine?
The IUPAC name of N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine (CID 67608822) is N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine?
The canonical SMILES for N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine?
The InChIKey is AXPPHZOQCJKVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N4/c1-4-6-8-10-12-14-16-18-20-24-28-35(29-25-21-19-17-15-13-11-9-7-5-2)30(3)36-32-27-23-22-26-31(32)33-34-36/h22-23,26-27,30H,4-21,24-25,28-29H2,1-3H3.
What are the key properties of N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine?
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine has a molecular weight of 498.84 g/mol, XLogP of 10.09, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine is sourced from PubChem (CID 67608822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).