N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide

C36H44N6O2S2+2 — CID 129060474

IUPACN-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide
SMILESCC1C(/C=C/c2ccc(N)cc2)=CC=[N+]1CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H42N6O2S2/c1-28-32(11-6-30-7-12-33(37)13-8-30)18-23-42(28)27-36(44)39-20-25-46-45-24-19-38-35(43)26-41-21-16-31(17-22-41)5-4-29-9-14-34(15-10-29)40(2)3/h4-18,21-23,28,37H,19-20,24-27H2,1-3H3,(H-,38,39,43,44)/p+2
InChIKeySZVAFXCLSIJSJI-UHFFFAOYSA-P
MW656.92 g/mol
LogP4.53
Rot. Bonds16

About N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide

N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide (PubChem CID 129060474) has the molecular formula C36H44N6O2S2+2 and a molecular weight of 656.92 g/mol. Its IUPAC name is N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide
PubChem CID129060474
Molecular FormulaC36H44N6O2S2+2
Molecular Weight656.92 g/mol
Exact Mass656.30
IUPAC NameN-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide
SMILESCC1C(/C=C/c2ccc(N)cc2)=CC=[N+]1CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C36H42N6O2S2/c1-28-32(11-6-30-7-12-33(37)13-8-30)18-23-42(28)27-36(44)39-20-25-46-45-24-19-38-35(43)26-41-21-16-31(17-22-41)5-4-29-9-14-34(15-10-29)40(2)3/h4-18,21-23,28,37H,19-20,24-27H2,1-3H3,(H-,38,39,43,44)/p+2
InChIKeySZVAFXCLSIJSJI-UHFFFAOYSA-P
XLogP4.53
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.92
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89191657
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 123900186
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
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89191661
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8863393
N-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]-4-[4-[2-(3-methoxy-4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 123518104
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 90084578
2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 129060403

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide (CID 129060474) is N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide is CC1C(/C=C/c2ccc(N)cc2)=CC=[N+]1CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is SZVAFXCLSIJSJI-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H42N6O2S2/c1-28-32(11-6-30-7-12-33(37)13-8-30)18-23-42(28)27-36(44)39-20-25-46-45-24-19-38-35(43)26-41-21-16-31(17-22-41)5-4-29-9-14-34(15-10-29)40(2)3/h4-18,21-23,28,37H,19-20,24-27H2,1-3H3,(H-,38,39,43,44)/p+2.
What are the key properties of N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide?
N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 656.92 g/mol, XLogP of 4.53, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[3-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-2H-pyrrol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 129060474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).