N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine

C40H74N8 — CID 3491593

IUPACN-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2cc3nnn(CN(CCCCCCCC)CCCCCCCC)c3cc21
InChIInChI=1S/C40H74N8/c1-5-9-13-17-21-25-29-45(30-26-22-18-14-10-6-2)35-47-39-34-40-38(33-37(39)41-43-47)42-44-48(40)36-46(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34H,5-32,35-36H2,1-4H3
InChIKeyUPARACWXOUQRBB-UHFFFAOYSA-N
MW667.09 g/mol
LogP11.14
Rot. Bonds32

About N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine

N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine (PubChem CID 3491593) has the molecular formula C40H74N8 and a molecular weight of 667.09 g/mol. Its IUPAC name is N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine
PubChem CID3491593
Molecular FormulaC40H74N8
Molecular Weight667.09 g/mol
Exact Mass666.60
IUPAC NameN-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2cc3nnn(CN(CCCCCCCC)CCCCCCCC)c3cc21
InChIInChI=1S/C40H74N8/c1-5-9-13-17-21-25-29-45(30-26-22-18-14-10-6-2)35-47-39-34-40-38(33-37(39)41-43-47)42-44-48(40)36-46(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34H,5-32,35-36H2,1-4H3
InChIKeyUPARACWXOUQRBB-UHFFFAOYSA-N
XLogP11.14
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine
CID 134298706
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dihexyloctan-1-amine
CID 21418080
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine?
The IUPAC name of N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine (CID 3491593) is N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1nnc2cc3nnn(CN(CCCCCCCC)CCCCCCCC)c3cc21.
What is the InChIKey of N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine?
The InChIKey is UPARACWXOUQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N8/c1-5-9-13-17-21-25-29-45(30-26-22-18-14-10-6-2)35-47-39-34-40-38(33-37(39)41-43-47)42-44-48(40)36-46(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34H,5-32,35-36H2,1-4H3.
What are the key properties of N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine?
N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine has a molecular weight of 667.09 g/mol, XLogP of 11.14, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine is sourced from PubChem (CID 3491593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).