2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide

C13H17IN2S — CID 2849359

IUPAC2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide
SMILESCC[n+]1c(C=CN(C)C)sc2ccccc21.[I-]
InChIInChI=1S/C13H17N2S.HI/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyMQYFDVMXAAIOCU-UHFFFAOYSA-M
MW360.26 g/mol
LogP-0.25
Rot. Bonds3

About 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide

2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide (PubChem CID 2849359) has the molecular formula C13H17IN2S and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide.

Molecular Properties

Compound Name2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide
PubChem CID2849359
Molecular FormulaC13H17IN2S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC Name2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide
SMILESCC[n+]1c(C=CN(C)C)sc2ccccc21.[I-]
InChIInChI=1S/C13H17N2S.HI/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyMQYFDVMXAAIOCU-UHFFFAOYSA-M
XLogP-0.25
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide?
The IUPAC name of 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide (CID 2849359) is 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide.
What is the SMILES notation for 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide?
The canonical SMILES for 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide is CC[n+]1c(C=CN(C)C)sc2ccccc21.[I-].
What is the InChIKey of 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide?
The InChIKey is MQYFDVMXAAIOCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2S.HI/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide?
2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide has a molecular weight of 360.26 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide is sourced from PubChem (CID 2849359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).