N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide

C23H32N3OS2+ — CID 123334730

IUPACN-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCN(CCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1)C(=O)C(CS)CS
InChIInChI=1S/C23H31N3OS2/c1-24-15-11-20(12-16-24)6-5-19-7-9-22(10-8-19)25(2)13-4-14-26(3)23(27)21(17-28)18-29/h5-12,15-16,21H,4,13-14,17-18H2,1-3H3,(H-,28,29)/p+1
InChIKeyDRGSVODGWOTOJT-UHFFFAOYSA-O
MW430.66 g/mol
LogP3.44
Rot. Bonds10

About N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide

N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide (PubChem CID 123334730) has the molecular formula C23H32N3OS2+ and a molecular weight of 430.66 g/mol. Its IUPAC name is N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
PubChem CID123334730
Molecular FormulaC23H32N3OS2+
Molecular Weight430.66 g/mol
Exact Mass430.20
IUPAC NameN-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCN(CCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1)C(=O)C(CS)CS
InChIInChI=1S/C23H31N3OS2/c1-24-15-11-20(12-16-24)6-5-19-7-9-22(10-8-19)25(2)13-4-14-26(3)23(27)21(17-28)18-29/h5-12,15-16,21H,4,13-14,17-18H2,1-3H3,(H-,28,29)/p+1
InChIKeyDRGSVODGWOTOJT-UHFFFAOYSA-O
XLogP3.44
TPSA27.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
CID 91166613
N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
CID 90435800
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470
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
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 23276209
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N-methyl-4-[(E)-2-(1-methyl-2,3-dihydropyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 140586801
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline
CID 89324018

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The IUPAC name of N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide (CID 123334730) is N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide.
What is the SMILES notation for N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The canonical SMILES for N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide is CN(CCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1)C(=O)C(CS)CS.
What is the InChIKey of N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The InChIKey is DRGSVODGWOTOJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3OS2/c1-24-15-11-20(12-16-24)6-5-19-7-9-22(10-8-19)25(2)13-4-14-26(3)23(27)21(17-28)18-29/h5-12,15-16,21H,4,13-14,17-18H2,1-3H3,(H-,28,29)/p+1.
What are the key properties of N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide?
N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide has a molecular weight of 430.66 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide is sourced from PubChem (CID 123334730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).