4-hexyl-2H-benzotriazol-3-ium

C12H18N3+ — CID 173176516

IUPAC4-hexyl-2H-benzotriazol-3-ium
SMILESCCCCCCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C12H17N3/c1-2-3-4-5-7-10-8-6-9-11-12(10)14-15-13-11/h6,8-9H,2-5,7H2,1H3,(H,13,14,15)/p+1
InChIKeyOKFSBQOGHYYGRZ-UHFFFAOYSA-O
MW204.30 g/mol
LogP2.50
Rot. Bonds5

About 4-hexyl-2H-benzotriazol-3-ium

4-hexyl-2H-benzotriazol-3-ium (PubChem CID 173176516) has the molecular formula C12H18N3+ and a molecular weight of 204.30 g/mol. Its IUPAC name is 4-hexyl-2H-benzotriazol-3-ium.

Molecular Properties

Compound Name4-hexyl-2H-benzotriazol-3-ium
PubChem CID173176516
Molecular FormulaC12H18N3+
Molecular Weight204.30 g/mol
Exact Mass204.15
IUPAC Name4-hexyl-2H-benzotriazol-3-ium
SMILESCCCCCCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C12H17N3/c1-2-3-4-5-7-10-8-6-9-11-12(10)14-15-13-11/h6,8-9H,2-5,7H2,1H3,(H,13,14,15)/p+1
InChIKeyOKFSBQOGHYYGRZ-UHFFFAOYSA-O
XLogP2.50
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-2H-benzotriazol-3-ium
CID 173177067
2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid
CID 173458869
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2H-benzotriazol-3-ium?
The IUPAC name of 4-hexyl-2H-benzotriazol-3-ium (CID 173176516) is 4-hexyl-2H-benzotriazol-3-ium.
What is the SMILES notation for 4-hexyl-2H-benzotriazol-3-ium?
The canonical SMILES for 4-hexyl-2H-benzotriazol-3-ium is CCCCCCc1cccc2n[nH][nH+]c12.
What is the InChIKey of 4-hexyl-2H-benzotriazol-3-ium?
The InChIKey is OKFSBQOGHYYGRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3/c1-2-3-4-5-7-10-8-6-9-11-12(10)14-15-13-11/h6,8-9H,2-5,7H2,1H3,(H,13,14,15)/p+1.
What are the key properties of 4-hexyl-2H-benzotriazol-3-ium?
4-hexyl-2H-benzotriazol-3-ium has a molecular weight of 204.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2H-benzotriazol-3-ium is sourced from PubChem (CID 173176516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).