2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol

C17H21N2OS+ — CID 12761735

IUPAC2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol
SMILESCCCCNc1sc2c(C)c(O)c3ccccc3c2[n+]1C
InChIInChI=1S/C17H20N2OS/c1-4-5-10-18-17-19(3)14-12-8-6-7-9-13(12)15(20)11(2)16(14)21-17/h6-9,20H,4-5,10H2,1-3H3/p+1
InChIKeyZCSVNPRRXXCUJL-UHFFFAOYSA-O
MW301.44 g/mol
LogP4.11
Rot. Bonds4

About 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol

2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol (PubChem CID 12761735) has the molecular formula C17H21N2OS+ and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol.

Molecular Properties

Compound Name2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol
PubChem CID12761735
Molecular FormulaC17H21N2OS+
Molecular Weight301.44 g/mol
Exact Mass301.14
IUPAC Name2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol
SMILESCCCCNc1sc2c(C)c(O)c3ccccc3c2[n+]1C
InChIInChI=1S/C17H20N2OS/c1-4-5-10-18-17-19(3)14-12-8-6-7-9-13(12)15(20)11(2)16(14)21-17/h6-9,20H,4-5,10H2,1-3H3/p+1
InChIKeyZCSVNPRRXXCUJL-UHFFFAOYSA-O
XLogP4.11
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol?
The IUPAC name of 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol (CID 12761735) is 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol.
What is the SMILES notation for 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol?
The canonical SMILES for 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol is CCCCNc1sc2c(C)c(O)c3ccccc3c2[n+]1C.
What is the InChIKey of 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol?
The InChIKey is ZCSVNPRRXXCUJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2OS/c1-4-5-10-18-17-19(3)14-12-8-6-7-9-13(12)15(20)11(2)16(14)21-17/h6-9,20H,4-5,10H2,1-3H3/p+1.
What are the key properties of 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol?
2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol has a molecular weight of 301.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1,4-dimethylbenzo[e][1,3]benzothiazol-1-ium-5-ol is sourced from PubChem (CID 12761735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).