N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline

C16H21N2S+ — CID 29589

IUPACN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1
InChIInChI=1S/C16H21N2S/c1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16/h8-11H,4-7H2,1-3H3/q+1
InChIKeyWROUHYMSVMPUNO-UHFFFAOYSA-N
MW273.43 g/mol
LogP3.18
Rot. Bonds2

About N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline

N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline (PubChem CID 29589) has the molecular formula C16H21N2S+ and a molecular weight of 273.43 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline
PubChem CID29589
Molecular FormulaC16H21N2S+
Molecular Weight273.43 g/mol
Exact Mass273.14
IUPAC NameN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1
InChIInChI=1S/C16H21N2S/c1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16/h8-11H,4-7H2,1-3H3/q+1
InChIKeyWROUHYMSVMPUNO-UHFFFAOYSA-N
XLogP3.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline (CID 29589) is N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline is CN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1.
What is the InChIKey of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline?
The InChIKey is WROUHYMSVMPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2S/c1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16/h8-11H,4-7H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline?
N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline has a molecular weight of 273.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline is sourced from PubChem (CID 29589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).