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

C40H51N4O4S2+ — CID 129060568

IUPAC3-[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
SMILESCN1C=CC(/C=C/c2ccc(N(C)CCCOC(=O)CSSCC(=O)OCCCN(C)c3ccc(/C=C/C4=CC=[N+](C)CC4)cc3)cc2)=CC1
InChIInChI=1S/C40H51N4O4S2/c1-41-25-19-35(20-26-41)9-7-33-11-15-37(16-12-33)43(3)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44(4)38-17-13-34(14-18-38)8-10-36-21-27-42(2)28-22-36/h7-21,25,27H,5-6,22-24,26,28-32H2,1-4H3/q+1/b9-7+
InChIKeyHFDZYYRHIYPGNJ-VQHVLOKHSA-N
MW716.01 g/mol
LogP6.96
Rot. Bonds19

About 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

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 (PubChem CID 129060568) has the molecular formula C40H51N4O4S2+ and a molecular weight of 716.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID129060568
Molecular FormulaC40H51N4O4S2+
Molecular Weight716.01 g/mol
Exact Mass715.33
IUPAC Name3-[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
SMILESCN1C=CC(/C=C/c2ccc(N(C)CCCOC(=O)CSSCC(=O)OCCCN(C)c3ccc(/C=C/C4=CC=[N+](C)CC4)cc3)cc2)=CC1
InChIInChI=1S/C40H51N4O4S2/c1-41-25-19-35(20-26-41)9-7-33-11-15-37(16-12-33)43(3)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44(4)38-17-13-34(14-18-38)8-10-36-21-27-42(2)28-22-36/h7-21,25,27H,5-6,22-24,26,28-32H2,1-4H3/q+1/b9-7+
InChIKeyHFDZYYRHIYPGNJ-VQHVLOKHSA-N
XLogP6.96
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.01
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C=CC(/C=C/c2ccc(N(C)CCCOC(=O)CSSCC(=O)OCCCN(C)c3ccc(/C=C/C4=CC=[N+](C)CC4)cc3)cc2)=CC1.
What is the InChIKey of 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?
The InChIKey is HFDZYYRHIYPGNJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C40H51N4O4S2/c1-41-25-19-35(20-26-41)9-7-33-11-15-37(16-12-33)43(3)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44(4)38-17-13-34(14-18-38)8-10-36-21-27-42(2)28-22-36/h7-21,25,27H,5-6,22-24,26,28-32H2,1-4H3/q+1/b9-7+.
What are the key properties of 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?
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 has a molecular weight of 716.01 g/mol, XLogP of 6.96, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129060568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).