dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate

C23H29N2O2S2+ — CID 123995130

IUPACdithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
SMILESCN(C)c1ccc(C=Cc2cc[n+](CCCC(=O)OC3CCSSC3)cc2)cc1
InChIInChI=1S/C23H29N2O2S2/c1-24(2)21-9-7-19(8-10-21)5-6-20-11-15-25(16-12-20)14-3-4-23(26)27-22-13-17-28-29-18-22/h5-12,15-16,22H,3-4,13-14,17-18H2,1-2H3/q+1
InChIKeyWLKWAMJRFOPSSV-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.69
Rot. Bonds8

About dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate

dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate (PubChem CID 123995130) has the molecular formula C23H29N2O2S2+ and a molecular weight of 429.63 g/mol. Its IUPAC name is dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate.

Molecular Properties

Compound Namedithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
PubChem CID123995130
Molecular FormulaC23H29N2O2S2+
Molecular Weight429.63 g/mol
Exact Mass429.17
IUPAC Namedithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
SMILESCN(C)c1ccc(C=Cc2cc[n+](CCCC(=O)OC3CCSSC3)cc2)cc1
InChIInChI=1S/C23H29N2O2S2/c1-24(2)21-9-7-19(8-10-21)5-6-20-11-15-25(16-12-20)14-3-4-23(26)27-22-13-17-28-29-18-22/h5-12,15-16,22H,3-4,13-14,17-18H2,1-2H3/q+1
InChIKeyWLKWAMJRFOPSSV-UHFFFAOYSA-N
XLogP4.69
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dithiepan-4-yl 4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
CID 88945408
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
N-[3-[4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]propyl]dithiolane-4-carboxamide
CID 123522224
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 75984340

Frequently Asked Questions

What is the IUPAC name of dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The IUPAC name of dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate (CID 123995130) is dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate.
What is the SMILES notation for dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The canonical SMILES for dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate is CN(C)c1ccc(C=Cc2cc[n+](CCCC(=O)OC3CCSSC3)cc2)cc1.
What is the InChIKey of dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
The InChIKey is WLKWAMJRFOPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O2S2/c1-24(2)21-9-7-19(8-10-21)5-6-20-11-15-25(16-12-20)14-3-4-23(26)27-22-13-17-28-29-18-22/h5-12,15-16,22H,3-4,13-14,17-18H2,1-2H3/q+1.
What are the key properties of dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate?
dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate has a molecular weight of 429.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate is sourced from PubChem (CID 123995130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).