1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride

C34H38Cl2N6O2S2 — CID 158063089

IUPAC1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride
SMILESCN(/N=C\c1cc[n+](CCSC(=O)CCC(=O)SCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C34H38N6O2S2.2ClH/c1-37(31-9-5-3-6-10-31)35-27-29-15-19-39(20-16-29)23-25-43-33(41)13-14-34(42)44-26-24-40-21-17-30(18-22-40)28-36-38(2)32-11-7-4-8-12-32;;/h3-12,15-22,27-28H,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJPKCYHIOYHZOEB-UHFFFAOYSA-L
MW697.76 g/mol
LogP-0.79
Rot. Bonds15

About 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride

1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride (PubChem CID 158063089) has the molecular formula C34H38Cl2N6O2S2 and a molecular weight of 697.76 g/mol. Its IUPAC name is 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride.

Molecular Properties

Compound Name1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride
PubChem CID158063089
Molecular FormulaC34H38Cl2N6O2S2
Molecular Weight697.76 g/mol
Exact Mass696.19
IUPAC Name1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride
SMILESCN(/N=C\c1cc[n+](CCSC(=O)CCC(=O)SCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C34H38N6O2S2.2ClH/c1-37(31-9-5-3-6-10-31)35-27-29-15-19-39(20-16-29)23-25-43-33(41)13-14-34(42)44-26-24-40-21-17-30(18-22-40)28-36-38(2)32-11-7-4-8-12-32;;/h3-12,15-22,27-28H,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJPKCYHIOYHZOEB-UHFFFAOYSA-L
XLogP-0.79
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.76
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 143373711
1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
CID 172971431
N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
CID 172919753
N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58637435
N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride
CID 172953453
methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide
CID 172986944
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride
CID 172963123

Frequently Asked Questions

What is the IUPAC name of 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride?
The IUPAC name of 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride (CID 158063089) is 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride.
What is the SMILES notation for 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride?
The canonical SMILES for 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride is CN(/N=C\c1cc[n+](CCSC(=O)CCC(=O)SCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride?
The InChIKey is JPKCYHIOYHZOEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N6O2S2.2ClH/c1-37(31-9-5-3-6-10-31)35-27-29-15-19-39(20-16-29)23-25-43-33(41)13-14-34(42)44-26-24-40-21-17-30(18-22-40)28-36-38(2)32-11-7-4-8-12-32;;/h3-12,15-22,27-28H,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride?
1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride has a molecular weight of 697.76 g/mol, XLogP of -0.79, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride is sourced from PubChem (CID 158063089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).