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

C16H21IN2S — CID 29588

IUPACN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1.[I-]
InChIInChI=1S/C16H21N2S.HI/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;1H/q+1;/p-1
InChIKeyAYWNCIZIGBPNSK-UHFFFAOYSA-M
MW400.33 g/mol
LogP0.19
Rot. Bonds2

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

N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide (PubChem CID 29588) has the molecular formula C16H21IN2S and a molecular weight of 400.33 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 iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide
PubChem CID29588
Molecular FormulaC16H21IN2S
Molecular Weight400.33 g/mol
Exact Mass400.05
IUPAC NameN,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1.[I-]
InChIInChI=1S/C16H21N2S.HI/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;1H/q+1;/p-1
InChIKeyAYWNCIZIGBPNSK-UHFFFAOYSA-M
XLogP0.19
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 50.19
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': '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 N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide?
The IUPAC name of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide (CID 29588) is N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide.
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 iodide?
The canonical SMILES for N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide is CN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide?
The InChIKey is AYWNCIZIGBPNSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2S.HI/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;1H/q+1;/p-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 iodide?
N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline iodide has a molecular weight of 400.33 g/mol, XLogP of 0.19, 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 iodide is sourced from PubChem (CID 29588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).