3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium

C21H42N3+ — CID 123246311

IUPAC3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium
SMILESCCn1n[n+](C(C)(C)CC(C)(C)C)cc1CC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H42N3/c1-12-23-17(13-20(8,9)15-18(2,3)4)14-24(22-23)21(10,11)16-19(5,6)7/h14H,12-13,15-16H2,1-11H3/q+1
InChIKeyOSKBDPZXVHYZCY-UHFFFAOYSA-N
MW336.59 g/mol
LogP5.37
Rot. Bonds6

About 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium

3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium (PubChem CID 123246311) has the molecular formula C21H42N3+ and a molecular weight of 336.59 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium.

Molecular Properties

Compound Name3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium
PubChem CID123246311
Molecular FormulaC21H42N3+
Molecular Weight336.59 g/mol
Exact Mass336.34
IUPAC Name3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium
SMILESCCn1n[n+](C(C)(C)CC(C)(C)C)cc1CC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H42N3/c1-12-23-17(13-20(8,9)15-18(2,3)4)14-24(22-23)21(10,11)16-19(5,6)7/h14H,12-13,15-16H2,1-11H3/q+1
InChIKeyOSKBDPZXVHYZCY-UHFFFAOYSA-N
XLogP5.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(Cyclohexylmethyl)triazol-1-yl]propyl]-4-methylpiperazine
CID 51354870
4-pentyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145985152
Ethenyl-[8-[4-(2-methylpropyl)triazol-1-yl]octylimino]-oxidoazanium
CID 149945424
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-ethylbutyl)piperidine
CID 46989658
4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(2-methylbutyl)piperidine
CID 46990234
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine
CID 46992535
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-methylbutyl)piperidine
CID 46996926
(1R,4R)-N-[2-(4-butyltriazol-1-yl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 137643357
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
4-pentyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145981409
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145981933

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium?
The IUPAC name of 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium (CID 123246311) is 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium.
What is the SMILES notation for 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium?
The canonical SMILES for 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium is CCn1n[n+](C(C)(C)CC(C)(C)C)cc1CC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium?
The InChIKey is OSKBDPZXVHYZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N3/c1-12-23-17(13-20(8,9)15-18(2,3)4)14-24(22-23)21(10,11)16-19(5,6)7/h14H,12-13,15-16H2,1-11H3/q+1.
What are the key properties of 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium?
3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium has a molecular weight of 336.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,4,4-tetramethylpentyl)-1-(2,4,4-trimethylpentan-2-yl)triazol-1-ium is sourced from PubChem (CID 123246311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).