4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate

C24H29ClN2O4S — CID 139081872

IUPAC4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H23N2.C6H5ClO3S.H2O/c1-4-20(5-2)18-13-10-16(11-14-18)9-12-17-8-6-7-15-19(17)3;7-5-1-3-6(4-2-5)11(8,9)10;/h6-15H,4-5H2,1-3H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1
InChIKeyPCQLIACLDBNMDI-UHFFFAOYSA-M
MW477.03 g/mol
LogP3.95
Rot. Bonds6

About 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate

4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate (PubChem CID 139081872) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate
PubChem CID139081872
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H23N2.C6H5ClO3S.H2O/c1-4-20(5-2)18-13-10-16(11-14-18)9-12-17-8-6-7-15-19(17)3;7-5-1-3-6(4-2-5)11(8,9)10;/h6-15H,4-5H2,1-3H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1
InChIKeyPCQLIACLDBNMDI-UHFFFAOYSA-M
XLogP3.95
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 139077113
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
CID 139077045
3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 89337069
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 154594091
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960250

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate?
The IUPAC name of 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate (CID 139081872) is 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate.
What is the SMILES notation for 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate?
The canonical SMILES for 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate is CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate?
The InChIKey is PCQLIACLDBNMDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2.C6H5ClO3S.H2O/c1-4-20(5-2)18-13-10-16(11-14-18)9-12-17-8-6-7-15-19(17)3;7-5-1-3-6(4-2-5)11(8,9)10;/h6-15H,4-5H2,1-3H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1.
What are the key properties of 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate?
4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate has a molecular weight of 477.03 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate is sourced from PubChem (CID 139081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).