benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol

C25H23NO5S — CID 166450315

IUPACbenzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
SMILESCOc1cc(C=Cc2ccc3ccccc3[n+]2C)ccc1O.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H17NO2.C6H6O3S/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(13-14)22-2;7-10(8,9)6-4-2-1-3-5-6/h3-13H,1-2H3;1-5H,(H,7,8,9)
InChIKeyRMJKRWVJSXTUGW-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.14
Rot. Bonds4

About benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol

benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol (PubChem CID 166450315) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Namebenzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
PubChem CID166450315
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Namebenzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
SMILESCOc1cc(C=Cc2ccc3ccccc3[n+]2C)ccc1O.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C19H17NO2.C6H6O3S/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(13-14)22-2;7-10(8,9)6-4-2-1-3-5-6/h3-13H,1-2H3;1-5H,(H,7,8,9)
InChIKeyRMJKRWVJSXTUGW-UHFFFAOYSA-N
XLogP4.14
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate
CID 177370435
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68818083
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol?
The IUPAC name of benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol (CID 166450315) is benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol?
The canonical SMILES for benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol is COc1cc(C=Cc2ccc3ccccc3[n+]2C)ccc1O.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol?
The InChIKey is RMJKRWVJSXTUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2.C6H6O3S/c1-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(13-14)22-2;7-10(8,9)6-4-2-1-3-5-6/h3-13H,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol?
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol has a molecular weight of 449.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 166450315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).