N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline

C22H31N2SSi+ — CID 20615902

IUPACN-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
SMILESCc1sc2ccccc2[n+]1CCCN(c1ccccc1)C(C)[Si](C)(C)C
InChIInChI=1S/C22H31N2SSi/c1-18-23(21-14-9-10-15-22(21)25-18)16-11-17-24(19(2)26(3,4)5)20-12-7-6-8-13-20/h6-10,12-15,19H,11,16-17H2,1-5H3/q+1
InChIKeyITASSLRLYYDFPU-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.66
Rot. Bonds7

About N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline

N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline (PubChem CID 20615902) has the molecular formula C22H31N2SSi+ and a molecular weight of 383.66 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline.

Molecular Properties

Compound NameN-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
PubChem CID20615902
Molecular FormulaC22H31N2SSi+
Molecular Weight383.66 g/mol
Exact Mass383.20
IUPAC NameN-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
SMILESCc1sc2ccccc2[n+]1CCCN(c1ccccc1)C(C)[Si](C)(C)C
InChIInChI=1S/C22H31N2SSi/c1-18-23(21-14-9-10-15-22(21)25-18)16-11-17-24(19(2)26(3,4)5)20-12-7-6-8-13-20/h6-10,12-15,19H,11,16-17H2,1-5H3/q+1
InChIKeyITASSLRLYYDFPU-UHFFFAOYSA-N
XLogP5.66
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline?
The IUPAC name of N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline (CID 20615902) is N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline.
What is the SMILES notation for N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline?
The canonical SMILES for N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline is Cc1sc2ccccc2[n+]1CCCN(c1ccccc1)C(C)[Si](C)(C)C.
What is the InChIKey of N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline?
The InChIKey is ITASSLRLYYDFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N2SSi/c1-18-23(21-14-9-10-15-22(21)25-18)16-11-17-24(19(2)26(3,4)5)20-12-7-6-8-13-20/h6-10,12-15,19H,11,16-17H2,1-5H3/q+1.
What are the key properties of N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline?
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline has a molecular weight of 383.66 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline is sourced from PubChem (CID 20615902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).