4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile

C19H25N5S+2 — CID 9169972

IUPAC4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
SMILESCc1c(C)c(C)n(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(=S)c1C#N
InChIInChI=1S/C19H23N5S/c1-14-15(2)17(12-20)19(25)24(16(14)3)13-22-8-10-23(11-9-22)18-6-4-5-7-21-18/h4-7H,8-11,13H2,1-3H3/p+2
InChIKeyMNNBSBJLMQYESZ-UHFFFAOYSA-P
MW355.51 g/mol
LogP1.19
Rot. Bonds3

About 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile

4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile (PubChem CID 9169972) has the molecular formula C19H25N5S+2 and a molecular weight of 355.51 g/mol. Its IUPAC name is 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
PubChem CID9169972
Molecular FormulaC19H25N5S+2
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile
SMILESCc1c(C)c(C)n(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(=S)c1C#N
InChIInChI=1S/C19H23N5S/c1-14-15(2)17(12-20)19(25)24(16(14)3)13-22-8-10-23(11-9-22)18-6-4-5-7-21-18/h4-7H,8-11,13H2,1-3H3/p+2
InChIKeyMNNBSBJLMQYESZ-UHFFFAOYSA-P
XLogP1.19
TPSA50.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243485
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243478
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9169595
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9232734
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243472
(E)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-enenitrile
CID 2431558

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile (CID 9169972) is 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile is Cc1c(C)c(C)n(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(=S)c1C#N.
What is the InChIKey of 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile?
The InChIKey is MNNBSBJLMQYESZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23N5S/c1-14-15(2)17(12-20)19(25)24(16(14)3)13-22-8-10-23(11-9-22)18-6-4-5-7-21-18/h4-7H,8-11,13H2,1-3H3/p+2.
What are the key properties of 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile?
4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile has a molecular weight of 355.51 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-sulfanylidenepyridine-3-carbonitrile is sourced from PubChem (CID 9169972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).