1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium

C28H42N2OS — CID 71300773

IUPAC1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[O-]c1nsc2ccccc12
InChIInChI=1S/C21H38N.C7H5NOS/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;9-7-5-3-1-2-4-6(5)10-8-7/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-4H,(H,8,9)/q+1;/p-1
InChIKeyCQTPDFUMRPBHBA-UHFFFAOYSA-M
MW454.72 g/mol
LogP7.55
Rot. Bonds13

About 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium

1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium (PubChem CID 71300773) has the molecular formula C28H42N2OS and a molecular weight of 454.72 g/mol. Its IUPAC name is 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium
PubChem CID71300773
Molecular FormulaC28H42N2OS
Molecular Weight454.72 g/mol
Exact Mass454.30
IUPAC Name1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[O-]c1nsc2ccccc12
InChIInChI=1S/C21H38N.C7H5NOS/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;9-7-5-3-1-2-4-6(5)10-8-7/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-4H,(H,8,9)/q+1;/p-1
InChIKeyCQTPDFUMRPBHBA-UHFFFAOYSA-M
XLogP7.55
TPSA35.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium?
The IUPAC name of 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium (CID 71300773) is 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium.
What is the SMILES notation for 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium?
The canonical SMILES for 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[O-]c1nsc2ccccc12.
What is the InChIKey of 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium?
The InChIKey is CQTPDFUMRPBHBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C7H5NOS/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;9-7-5-3-1-2-4-6(5)10-8-7/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-4H,(H,8,9)/q+1;/p-1.
What are the key properties of 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium?
1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium has a molecular weight of 454.72 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-olate;benzyl-dodecyl-dimethylazanium is sourced from PubChem (CID 71300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).