2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium

C24H40N5O+ — CID 102457078

IUPAC2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium
SMILESCCCCCCCCc1cn(-c2ccc(C(=O)C[N+](C)(C)CCN(C)C)cc2)nn1
InChIInChI=1S/C24H40N5O/c1-6-7-8-9-10-11-12-22-19-28(26-25-22)23-15-13-21(14-16-23)24(30)20-29(4,5)18-17-27(2)3/h13-16,19H,6-12,17-18,20H2,1-5H3/q+1
InChIKeySXOKLXWJIJIBJR-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.99
Rot. Bonds14

About 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium

2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium (PubChem CID 102457078) has the molecular formula C24H40N5O+ and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium
PubChem CID102457078
Molecular FormulaC24H40N5O+
Molecular Weight414.62 g/mol
Exact Mass414.32
IUPAC Name2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium
SMILESCCCCCCCCc1cn(-c2ccc(C(=O)C[N+](C)(C)CCN(C)C)cc2)nn1
InChIInChI=1S/C24H40N5O/c1-6-7-8-9-10-11-12-22-19-28(26-25-22)23-15-13-21(14-16-23)24(30)20-29(4,5)18-17-27(2)3/h13-16,19H,6-12,17-18,20H2,1-5H3/q+1
InChIKeySXOKLXWJIJIBJR-UHFFFAOYSA-N
XLogP3.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-pentyltriazol-1-yl)phenol
CID 122501204
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone
CID 139212573
2-methyl-1-[4-[4-(6-methylheptyl)triazol-1-yl]phenyl]propan-1-one
CID 178080426
4-butyl-1-phenyltriazole
CID 25191665
N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride
CID 54582789
[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
CID 3055970
4-(4-butyltriazol-1-yl)-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 164907696
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium?
The IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium (CID 102457078) is 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium is CCCCCCCCc1cn(-c2ccc(C(=O)C[N+](C)(C)CCN(C)C)cc2)nn1.
What is the InChIKey of 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium?
The InChIKey is SXOKLXWJIJIBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N5O/c1-6-7-8-9-10-11-12-22-19-28(26-25-22)23-15-13-21(14-16-23)24(30)20-29(4,5)18-17-27(2)3/h13-16,19H,6-12,17-18,20H2,1-5H3/q+1.
What are the key properties of 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium?
2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium has a molecular weight of 414.62 g/mol, XLogP of 3.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-dimethyl-[2-[4-(4-octyltriazol-1-yl)phenyl]-2-oxoethyl]azanium is sourced from PubChem (CID 102457078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).