benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate

C46H54N2O14S2 — CID 139083109

IUPACbenzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.COc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/2C17H20NO3.2C6H6O3S.2H2O/c2*1-18-10-6-5-7-14(18)9-8-13-11-16(20-3)17(21-4)12-15(13)19-2;2*7-10(8,9)6-4-2-1-3-5-6;;/h2*5-12H,1-4H3;2*1-5H,(H,7,8,9);2*1H2/q2*+1;;;;/p-2/b2*9-8+;;;;
InChIKeyIJAKETACKFKBDR-RWFLDQLXSA-L
MW923.07 g/mol
LogP4.95
Rot. Bonds12

About benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate

benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate (PubChem CID 139083109) has the molecular formula C46H54N2O14S2 and a molecular weight of 923.07 g/mol. Its IUPAC name is benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate.

Molecular Properties

Compound Namebenzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate
PubChem CID139083109
Molecular FormulaC46H54N2O14S2
Molecular Weight923.07 g/mol
Exact Mass922.30
IUPAC Namebenzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.COc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/2C17H20NO3.2C6H6O3S.2H2O/c2*1-18-10-6-5-7-14(18)9-8-13-11-16(20-3)17(21-4)12-15(13)19-2;2*7-10(8,9)6-4-2-1-3-5-6;;/h2*5-12H,1-4H3;2*1-5H,(H,7,8,9);2*1H2/q2*+1;;;;/p-2/b2*9-8+;;;;
InChIKeyIJAKETACKFKBDR-RWFLDQLXSA-L
XLogP4.95
TPSA240.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate?
The IUPAC name of benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate (CID 139083109) is benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate.
What is the SMILES notation for benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate?
The canonical SMILES for benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate is COc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.COc1cc(OC)c(OC)cc1/C=C/c1cccc[n+]1C.O.O.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate?
The InChIKey is IJAKETACKFKBDR-RWFLDQLXSA-L. The full InChI is InChI=1S/2C17H20NO3.2C6H6O3S.2H2O/c2*1-18-10-6-5-7-14(18)9-8-13-11-16(20-3)17(21-4)12-15(13)19-2;2*7-10(8,9)6-4-2-1-3-5-6;;/h2*5-12H,1-4H3;2*1-5H,(H,7,8,9);2*1H2/q2*+1;;;;/p-2/b2*9-8+;;;;.
What are the key properties of benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate?
benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate has a molecular weight of 923.07 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;bis(1-methyl-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium);dihydrate is sourced from PubChem (CID 139083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).