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

C20H26ClN3O2 — CID 57392713

IUPAC3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C20H26N3O2.ClH/c1-3-4-5-6-7-8-11-14-23-18-17(22(2)21-23)19(24)15-12-9-10-13-16(15)20(18)25;/h9-10,12-13H,3-8,11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyPTRKYPLLCBXCPO-UHFFFAOYSA-M
MW375.90 g/mol
LogP0.24
Rot. Bonds8

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

3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (PubChem CID 57392713) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.

Molecular Properties

Compound Name3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
PubChem CID57392713
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C20H26N3O2.ClH/c1-3-4-5-6-7-8-11-14-23-18-17(22(2)21-23)19(24)15-12-9-10-13-16(15)20(18)25;/h9-10,12-13H,3-8,11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyPTRKYPLLCBXCPO-UHFFFAOYSA-M
XLogP0.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 50.24
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-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The IUPAC name of 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (CID 57392713) is 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.
What is the SMILES notation for 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The canonical SMILES for 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is CCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The InChIKey is PTRKYPLLCBXCPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N3O2.ClH/c1-3-4-5-6-7-8-11-14-23-18-17(22(2)21-23)19(24)15-12-9-10-13-16(15)20(18)25;/h9-10,12-13H,3-8,11,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride has a molecular weight of 375.90 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-nonylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 57392713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).