6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide

C19H18BrN3OS — CID 12006273

IUPAC6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIInChI=1S/C19H17N3OS.BrH/c1-2-23-15-8-9-16-17(11-15)24-19(20)22(16)12-14-6-3-5-13-7-4-10-21-18(13)14;/h3-11,20H,2,12H2,1H3;1H
InChIKeyPWAHQYKPQMKTGX-UHFFFAOYSA-N
MW416.34 g/mol
LogP0.77
Rot. Bonds4

About 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide

6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide (PubChem CID 12006273) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
PubChem CID12006273
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIInChI=1S/C19H17N3OS.BrH/c1-2-23-15-8-9-16-17(11-15)24-19(20)22(16)12-14-6-3-5-13-7-4-10-21-18(13)14;/h3-11,20H,2,12H2,1H3;1H
InChIKeyPWAHQYKPQMKTGX-UHFFFAOYSA-N
XLogP0.77
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The IUPAC name of 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide (CID 12006273) is 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide.
What is the SMILES notation for 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The canonical SMILES for 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide is CCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-].
What is the InChIKey of 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The InChIKey is PWAHQYKPQMKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS.BrH/c1-2-23-15-8-9-16-17(11-15)24-19(20)22(16)12-14-6-3-5-13-7-4-10-21-18(13)14;/h3-11,20H,2,12H2,1H3;1H.
What are the key properties of 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide has a molecular weight of 416.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide is sourced from PubChem (CID 12006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).