1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate

C34H40N4O8S2 — CID 87587175

IUPAC1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[n+]1ccc(C=Cc2ccc(N3CCN(c4ccc(C=Cc5cc[n+](C)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C32H34N4.2CH4O4S/c1-33-19-15-29(16-20-33)5-3-27-7-11-31(12-8-27)35-23-25-36(26-24-35)32-13-9-28(10-14-32)4-6-30-17-21-34(2)22-18-30;2*1-5-6(2,3)4/h3-22H,23-26H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyZBHISOADHFIEPW-UHFFFAOYSA-L
MW696.85 g/mol
LogP3.19
Rot. Bonds8

About 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate

1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate (PubChem CID 87587175) has the molecular formula C34H40N4O8S2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate.

Molecular Properties

Compound Name1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate
PubChem CID87587175
Molecular FormulaC34H40N4O8S2
Molecular Weight696.85 g/mol
Exact Mass696.23
IUPAC Name1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[n+]1ccc(C=Cc2ccc(N3CCN(c4ccc(C=Cc5cc[n+](C)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C32H34N4.2CH4O4S/c1-33-19-15-29(16-20-33)5-3-27-7-11-31(12-8-27)35-23-25-36(26-24-35)32-13-9-28(10-14-32)4-6-30-17-21-34(2)22-18-30;2*1-5-6(2,3)4/h3-22H,23-26H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyZBHISOADHFIEPW-UHFFFAOYSA-L
XLogP3.19
TPSA147.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.85
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate?
The IUPAC name of 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate (CID 87587175) is 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate.
What is the SMILES notation for 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate?
The canonical SMILES for 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate is COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[n+]1ccc(C=Cc2ccc(N3CCN(c4ccc(C=Cc5cc[n+](C)cc5)cc4)CC3)cc2)cc1.
What is the InChIKey of 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate?
The InChIKey is ZBHISOADHFIEPW-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H34N4.2CH4O4S/c1-33-19-15-29(16-20-33)5-3-27-7-11-31(12-8-27)35-23-25-36(26-24-35)32-13-9-28(10-14-32)4-6-30-17-21-34(2)22-18-30;2*1-5-6(2,3)4/h3-22H,23-26H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate?
1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate has a molecular weight of 696.85 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazine;methyl sulfate is sourced from PubChem (CID 87587175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).