N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine

C22H36N4S2+2 — CID 58112935

IUPACN-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine
SMILESCc1cc[n+](CCN(C)CCSSCCN(C)CC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C22H36N4S2/c1-21-5-9-25(10-6-21)15-13-23(3)17-19-27-28-20-18-24(4)14-16-26-11-7-22(2)8-12-26/h5-12H,13-20H2,1-4H3/q+2
InChIKeyGKFUXRPKLFHRHP-UHFFFAOYSA-N
MW420.69 g/mol
LogP2.82
Rot. Bonds13

About N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine

N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine (PubChem CID 58112935) has the molecular formula C22H36N4S2+2 and a molecular weight of 420.69 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine
PubChem CID58112935
Molecular FormulaC22H36N4S2+2
Molecular Weight420.69 g/mol
Exact Mass420.24
IUPAC NameN-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine
SMILESCc1cc[n+](CCN(C)CCSSCCN(C)CC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C22H36N4S2/c1-21-5-9-25(10-6-21)15-13-23(3)17-19-27-28-20-18-24(4)14-16-26-11-7-22(2)8-12-26/h5-12H,13-20H2,1-4H3/q+2
InChIKeyGKFUXRPKLFHRHP-UHFFFAOYSA-N
XLogP2.82
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine with MolForge

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Related Compounds

4-methyl-1-(2-methylsulfanylethyl)pyridin-1-ium
CID 89327943
2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium
CID 89165181
1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium
CID 143546887
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium
CID 10587220
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
4-methyl-1-propylpyridin-1-ium cyanide
CID 171571346
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine?
The IUPAC name of N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine (CID 58112935) is N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine.
What is the SMILES notation for N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine?
The canonical SMILES for N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine is Cc1cc[n+](CCN(C)CCSSCCN(C)CC[n+]2ccc(C)cc2)cc1.
What is the InChIKey of N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine?
The InChIKey is GKFUXRPKLFHRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4S2/c1-21-5-9-25(10-6-21)15-13-23(3)17-19-27-28-20-18-24(4)14-16-26-11-7-22(2)8-12-26/h5-12H,13-20H2,1-4H3/q+2.
What are the key properties of N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine?
N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine has a molecular weight of 420.69 g/mol, XLogP of 2.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine is sourced from PubChem (CID 58112935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).