2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium

C26H24N2OS+2 — CID 171037375

IUPAC2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(-c2ccc3c(c2)c(Cc2sc4ccccc4[n+]2C)cc[n+]3C)cc1
InChIInChI=1S/C26H24N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16H,17H2,1-3H3/q+2
InChIKeyYBAIKFDSMSMBNP-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.97
Rot. Bonds4

About 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium

2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 171037375) has the molecular formula C26H24N2OS+2 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID171037375
Molecular FormulaC26H24N2OS+2
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc(-c2ccc3c(c2)c(Cc2sc4ccccc4[n+]2C)cc[n+]3C)cc1
InChIInChI=1S/C26H24N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16H,17H2,1-3H3/q+2
InChIKeyYBAIKFDSMSMBNP-UHFFFAOYSA-N
XLogP4.97
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium (CID 171037375) is 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium is COc1ccc(-c2ccc3c(c2)c(Cc2sc4ccccc4[n+]2C)cc[n+]3C)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is YBAIKFDSMSMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16H,17H2,1-3H3/q+2.
What are the key properties of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 412.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 171037375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).