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

C34H42N4S2+2 — CID 140586801

IUPACN-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
SMILESCN(CCSSCCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1)c1ccc(/C=C/C2=CC=[N+](C)CC2)cc1
InChIInChI=1S/C34H42N4S2/c1-35-21-17-31(18-22-35)7-5-29-9-13-33(14-10-29)37(3)25-27-39-40-28-26-38(4)34-15-11-30(12-16-34)6-8-32-19-23-36(2)24-20-32/h5-19,21-23H,20,24-28H2,1-4H3/q+2
InChIKeyGMFWVFHKVRCJFY-UHFFFAOYSA-N
MW570.87 g/mol
LogP6.69
Rot. Bonds13

About 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

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 (PubChem CID 140586801) has the molecular formula C34H42N4S2+2 and a molecular weight of 570.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID140586801
Molecular FormulaC34H42N4S2+2
Molecular Weight570.87 g/mol
Exact Mass570.28
IUPAC NameN-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
SMILESCN(CCSSCCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1)c1ccc(/C=C/C2=CC=[N+](C)CC2)cc1
InChIInChI=1S/C34H42N4S2/c1-35-21-17-31(18-22-35)7-5-29-9-13-33(14-10-29)37(3)25-27-39-40-28-26-38(4)34-15-11-30(12-16-34)6-8-32-19-23-36(2)24-20-32/h5-19,21-23H,20,24-28H2,1-4H3/q+2
InChIKeyGMFWVFHKVRCJFY-UHFFFAOYSA-N
XLogP6.69
TPSA13.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 56.69
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-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
N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 87298634
3-[N-methyl-4-[(E)-2-(1-methyl-2,3-dihydropyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[N-methyl-4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]anilino]propoxy]-2-oxoethyl]disulfanyl]acetate
CID 129060568
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
4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 140586731
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
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-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
CID 123334730
4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium
CID 143419731
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 23276209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCSSCCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1)c1ccc(/C=C/C2=CC=[N+](C)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is GMFWVFHKVRCJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4S2/c1-35-21-17-31(18-22-35)7-5-29-9-13-33(14-10-29)37(3)25-27-39-40-28-26-38(4)34-15-11-30(12-16-34)6-8-32-19-23-36(2)24-20-32/h5-19,21-23H,20,24-28H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 570.87 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140586801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).