2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine

C17H19N2S+ — CID 4529269

IUPAC2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
SMILESCC[n+]1c(C=CN(C)C)sc2ccc3ccccc3c21
InChIInChI=1S/C17H19N2S/c1-4-19-16(11-12-18(2)3)20-15-10-9-13-7-5-6-8-14(13)17(15)19/h5-12H,4H2,1-3H3/q+1
InChIKeySFQFZCQRIGQPCK-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.89
Rot. Bonds3

About 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine

2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine (PubChem CID 4529269) has the molecular formula C17H19N2S+ and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
PubChem CID4529269
Molecular FormulaC17H19N2S+
Molecular Weight283.42 g/mol
Exact Mass283.13
IUPAC Name2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
SMILESCC[n+]1c(C=CN(C)C)sc2ccc3ccccc3c21
InChIInChI=1S/C17H19N2S/c1-4-19-16(11-12-18(2)3)20-15-10-9-13-7-5-6-8-14(13)17(15)19/h5-12H,4H2,1-3H3/q+1
InChIKeySFQFZCQRIGQPCK-UHFFFAOYSA-N
XLogP3.89
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
CID 171377134
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium
CID 177466797
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
(2E)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole bromide
CID 54600077
(2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole
CID 44669269
N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 100953355
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide
CID 45026349

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine?
The IUPAC name of 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine (CID 4529269) is 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine.
What is the SMILES notation for 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine?
The canonical SMILES for 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine is CC[n+]1c(C=CN(C)C)sc2ccc3ccccc3c21.
What is the InChIKey of 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine?
The InChIKey is SFQFZCQRIGQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2S/c1-4-19-16(11-12-18(2)3)20-15-10-9-13-7-5-6-8-14(13)17(15)19/h5-12H,4H2,1-3H3/q+1.
What are the key properties of 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine?
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine has a molecular weight of 283.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine is sourced from PubChem (CID 4529269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).