9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium

C14H15N2S+ — CID 158519574

IUPAC9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium
SMILESCCc1c2c(ccc3nc(C)sc32)cc[n+]1C
InChIInChI=1S/C14H15N2S/c1-4-12-13-10(7-8-16(12)3)5-6-11-14(13)17-9(2)15-11/h5-8H,4H2,1-3H3/q+1
InChIKeyHNOPDYOQQMPFLU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.14
Rot. Bonds1

About 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium

9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium (PubChem CID 158519574) has the molecular formula C14H15N2S+ and a molecular weight of 243.35 g/mol. Its IUPAC name is 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium.

Molecular Properties

Compound Name9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium
PubChem CID158519574
Molecular FormulaC14H15N2S+
Molecular Weight243.35 g/mol
Exact Mass243.10
IUPAC Name9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium
SMILESCCc1c2c(ccc3nc(C)sc32)cc[n+]1C
InChIInChI=1S/C14H15N2S/c1-4-12-13-10(7-8-16(12)3)5-6-11-14(13)17-9(2)15-11/h5-8H,4H2,1-3H3/q+1
InChIKeyHNOPDYOQQMPFLU-UHFFFAOYSA-N
XLogP3.14
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium?
The IUPAC name of 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium (CID 158519574) is 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium.
What is the SMILES notation for 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium?
The canonical SMILES for 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium is CCc1c2c(ccc3nc(C)sc32)cc[n+]1C.
What is the InChIKey of 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium?
The InChIKey is HNOPDYOQQMPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2S/c1-4-12-13-10(7-8-16(12)3)5-6-11-14(13)17-9(2)15-11/h5-8H,4H2,1-3H3/q+1.
What are the key properties of 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium?
9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium has a molecular weight of 243.35 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium is sourced from PubChem (CID 158519574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).