3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

C22H30ClN3O2 — CID 57403164

IUPAC3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C22H30N3O2.ClH/c1-3-4-5-6-7-8-9-10-13-16-25-20-19(24(2)23-25)21(26)17-14-11-12-15-18(17)22(20)27;/h11-12,14-15H,3-10,13,16H2,1-2H3;1H/q+1;/p-1
InChIKeyPIIPZUMGSJVVST-UHFFFAOYSA-M
MW403.95 g/mol
LogP1.02
Rot. Bonds10

About 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (PubChem CID 57403164) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.

Molecular Properties

Compound Name3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
PubChem CID57403164
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C22H30N3O2.ClH/c1-3-4-5-6-7-8-9-10-13-16-25-20-19(24(2)23-25)21(26)17-14-11-12-15-18(17)22(20)27;/h11-12,14-15H,3-10,13,16H2,1-2H3;1H/q+1;/p-1
InChIKeyPIIPZUMGSJVVST-UHFFFAOYSA-M
XLogP1.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The IUPAC name of 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (CID 57403164) is 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.
What is the SMILES notation for 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The canonical SMILES for 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is CCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The InChIKey is PIIPZUMGSJVVST-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N3O2.ClH/c1-3-4-5-6-7-8-9-10-13-16-25-20-19(24(2)23-25)21(26)17-14-11-12-15-18(17)22(20)27;/h11-12,14-15H,3-10,13,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride has a molecular weight of 403.95 g/mol, XLogP of 1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-undecylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 57403164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).