3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

C26H38ClN3O2 — CID 57333383

IUPAC3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCC[n+]1nn(CCCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C26H38N3O2.ClH/c1-3-5-7-9-10-11-12-16-20-29-24-23(28(27-29)19-15-8-6-4-2)25(30)21-17-13-14-18-22(21)26(24)31;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyJMVNPZXGCKSZOW-UHFFFAOYSA-M
MW460.06 g/mol
LogP2.67
Rot. Bonds14

About 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (PubChem CID 57333383) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.

Molecular Properties

Compound Name3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
PubChem CID57333383
Molecular FormulaC26H38ClN3O2
Molecular Weight460.06 g/mol
Exact Mass459.27
IUPAC Name3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCC[n+]1nn(CCCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C26H38N3O2.ClH/c1-3-5-7-9-10-11-12-16-20-29-24-23(28(27-29)19-15-8-6-4-2)25(30)21-17-13-14-18-22(21)26(24)31;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyJMVNPZXGCKSZOW-UHFFFAOYSA-M
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.06
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57333658
3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57403164
3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
CID 57392713
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 155514001
1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 155528283
2-octyl-6-pyridin-2-ylpyridazin-3-one
CID 70961886
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
5-hexylindeno[2,1-b]carbazol-7-one
CID 71062005
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
CID 10696448
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675

Frequently Asked Questions

What is the IUPAC name of 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The IUPAC name of 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (CID 57333383) is 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.
What is the SMILES notation for 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The canonical SMILES for 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is CCCCCCCCCC[n+]1nn(CCCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The InChIKey is JMVNPZXGCKSZOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N3O2.ClH/c1-3-5-7-9-10-11-12-16-20-29-24-23(28(27-29)19-15-8-6-4-2)25(30)21-17-13-14-18-22(21)26(24)31;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride has a molecular weight of 460.06 g/mol, XLogP of 2.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-1-hexylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 57333383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).