butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium

C31H47ClN3S2+3 — CID 142469148

IUPACbutyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium
SMILESCCCC[NH+](C)C.C[N+](C)(CCCC[n+]1ccccc1/C=C/c1ccc(Cl)c2ccccc12)CCSS
InChIInChI=1S/C25H30ClN2S2.C6H15N/c1-28(2,19-20-30-29)18-8-7-17-27-16-6-5-9-22(27)14-12-21-13-15-25(26)24-11-4-3-10-23(21)24;1-4-5-6-7(2)3/h3-6,9-16H,7-8,17-20H2,1-2H3;4-6H2,1-3H3/q+1;/p+2/b14-12+;
InChIKeyWYEMSZSLAZYMFI-UNGNXWFZSA-P
MW561.33 g/mol
LogP6.32
Rot. Bonds13

About butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium

butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium (PubChem CID 142469148) has the molecular formula C31H47ClN3S2+3 and a molecular weight of 561.33 g/mol. Its IUPAC name is butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium
PubChem CID142469148
Molecular FormulaC31H47ClN3S2+3
Molecular Weight561.33 g/mol
Exact Mass560.29
IUPAC Namebutyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium
SMILESCCCC[NH+](C)C.C[N+](C)(CCCC[n+]1ccccc1/C=C/c1ccc(Cl)c2ccccc12)CCSS
InChIInChI=1S/C25H30ClN2S2.C6H15N/c1-28(2,19-20-30-29)18-8-7-17-27-16-6-5-9-22(27)14-12-21-13-15-25(26)24-11-4-3-10-23(21)24;1-4-5-6-7(2)3/h3-6,9-16H,7-8,17-20H2,1-2H3;4-6H2,1-3H3/q+1;/p+2/b14-12+;
InChIKeyWYEMSZSLAZYMFI-UNGNXWFZSA-P
XLogP6.32
TPSA8.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.33
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 76595650
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
CID 90435882
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024
1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23787081

Frequently Asked Questions

What is the IUPAC name of butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium?
The IUPAC name of butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium (CID 142469148) is butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium.
What is the SMILES notation for butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium?
The canonical SMILES for butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium is CCCC[NH+](C)C.C[N+](C)(CCCC[n+]1ccccc1/C=C/c1ccc(Cl)c2ccccc12)CCSS.
What is the InChIKey of butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium?
The InChIKey is WYEMSZSLAZYMFI-UNGNXWFZSA-P. The full InChI is InChI=1S/C25H30ClN2S2.C6H15N/c1-28(2,19-20-30-29)18-8-7-17-27-16-6-5-9-22(27)14-12-21-13-15-25(26)24-11-4-3-10-23(21)24;1-4-5-6-7(2)3/h3-6,9-16H,7-8,17-20H2,1-2H3;4-6H2,1-3H3/q+1;/p+2/b14-12+;.
What are the key properties of butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium?
butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium has a molecular weight of 561.33 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(dimethyl)azanium;4-[2-[(E)-2-(4-chloronaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]butyl-[2-(disulfanyl)ethyl]-dimethylazanium is sourced from PubChem (CID 142469148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).