2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride

C27H37Cl2N7O — CID 169427888

IUPAC2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride
SMILESC[N+]1(C)CCN(c2ccnc(-c3cc(=O)cc(-c4cc(N5CC[N+](C)(C)CC5)ccn4)[nH]3)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N7O.2ClH/c1-33(2)13-9-31(10-14-33)21-5-7-28-24(17-21)26-19-23(35)20-27(30-26)25-18-22(6-8-29-25)32-11-15-34(3,4)16-12-32;;/h5-8,17-20H,9-16H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyNMJZZCOFKMGKHY-UHFFFAOYSA-M
MW546.55 g/mol
LogP-3.70
Rot. Bonds4

About 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride

2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride (PubChem CID 169427888) has the molecular formula C27H37Cl2N7O and a molecular weight of 546.55 g/mol. Its IUPAC name is 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride.

Molecular Properties

Compound Name2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride
PubChem CID169427888
Molecular FormulaC27H37Cl2N7O
Molecular Weight546.55 g/mol
Exact Mass545.24
IUPAC Name2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride
SMILESC[N+]1(C)CCN(c2ccnc(-c3cc(=O)cc(-c4cc(N5CC[N+](C)(C)CC5)ccn4)[nH]3)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H36N7O.2ClH/c1-33(2)13-9-31(10-14-33)21-5-7-28-24(17-21)26-19-23(35)20-27(30-26)25-18-22(6-8-29-25)32-11-15-34(3,4)16-12-32;;/h5-8,17-20H,9-16H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyNMJZZCOFKMGKHY-UHFFFAOYSA-M
XLogP-3.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 5-3.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride with MolForge

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Launch Full Analysis

Related Compounds

2-[(3E,5Z)-6-amino-4-(4,4-dimethylpiperazin-4-ium-1-yl)hexa-1,3,5-trien-2-yl]-6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one
CID 89220163
2-[4-[2-(dimethylamino)ethyl-ethylamino]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyridin-4-one
CID 143079223
4-pyrrolidin-1-yl-2-(4-pyrrolidin-1-yl-2-pyridinyl)pyridine
CID 11601769
2,4-bis[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 135839351
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
CID 11099608
dichloroosmium;bis(1-[2-(4-piperazin-1-yl-2-pyridinyl)-4-pyridinyl]piperazine)
CID 144800267
bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);2-(4-oxo-1H-pyridin-2-yl)-1H-pyridin-4-one
CID 67748351
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
CID 69431612
4-(2,5-dimethylpyrrol-1-yl)-2-[4-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyridine
CID 102417031
1-methyl-4-[2-(3-phenylphenyl)-4-pyridinyl]piperazine
CID 25218278
1-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperazin-1-yl]ethanone
CID 139573877
1-methyl-4-[2-(4-methylthiophen-3-yl)-4-pyridinyl]piperazine
CID 25218150

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride?
The IUPAC name of 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride (CID 169427888) is 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride.
What is the SMILES notation for 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride?
The canonical SMILES for 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride is C[N+]1(C)CCN(c2ccnc(-c3cc(=O)cc(-c4cc(N5CC[N+](C)(C)CC5)ccn4)[nH]3)c2)CC1.[Cl-].[Cl-].
What is the InChIKey of 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride?
The InChIKey is NMJZZCOFKMGKHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N7O.2ClH/c1-33(2)13-9-31(10-14-33)21-5-7-28-24(17-21)26-19-23(35)20-27(30-26)25-18-22(6-8-29-25)32-11-15-34(3,4)16-12-32;;/h5-8,17-20H,9-16H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride?
2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride has a molecular weight of 546.55 g/mol, XLogP of -3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-pyridinyl]-1H-pyridin-4-one dichloride is sourced from PubChem (CID 169427888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).