1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

C27H40ClN3O2 — CID 57333658

IUPAC1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCCCCn1n[n+](CCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C27H40N3O2.ClH/c1-3-5-7-8-9-10-11-12-13-17-21-30-25-24(29(28-30)20-16-6-4-2)26(31)22-18-14-15-19-23(22)27(25)32;/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyVIRRQHMZUXMSPL-UHFFFAOYSA-M
MW474.09 g/mol
LogP3.06
Rot. Bonds15

About 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (PubChem CID 57333658) has the molecular formula C27H40ClN3O2 and a molecular weight of 474.09 g/mol. Its IUPAC name is 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.

Molecular Properties

Compound Name1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
PubChem CID57333658
Molecular FormulaC27H40ClN3O2
Molecular Weight474.09 g/mol
Exact Mass473.28
IUPAC Name1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESCCCCCCCCCCCCn1n[n+](CCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C27H40N3O2.ClH/c1-3-5-7-8-9-10-11-12-13-17-21-30-25-24(29(28-30)20-16-6-4-2)26(31)22-18-14-15-19-23(22)27(25)32;/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyVIRRQHMZUXMSPL-UHFFFAOYSA-M
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 53.06
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 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The IUPAC name of 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (CID 57333658) is 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.
What is the SMILES notation for 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The canonical SMILES for 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is CCCCCCCCCCCCn1n[n+](CCCCC)c2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The InChIKey is VIRRQHMZUXMSPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H40N3O2.ClH/c1-3-5-7-8-9-10-11-12-13-17-21-30-25-24(29(28-30)20-16-6-4-2)26(31)22-18-14-15-19-23(22)27(25)32;/h14-15,18-19H,3-13,16-17,20-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride has a molecular weight of 474.09 g/mol, XLogP of 3.06, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-pentylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 57333658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).