4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide

C36H44Br2N4 — CID 10484792

IUPAC4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C36H44N4.2BrH/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40;;/h9-20,25-28H,1-8,21-24,29-30H2;2*1H/q+2;;/p-2
InChIKeyCZXMIQXSDFBRTL-UHFFFAOYSA-L
MW692.58 g/mol
LogP0.13
Rot. Bonds9

About 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide

4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 10484792) has the molecular formula C36H44Br2N4 and a molecular weight of 692.58 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID10484792
Molecular FormulaC36H44Br2N4
Molecular Weight692.58 g/mol
Exact Mass690.19
IUPAC Name4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C36H44N4.2BrH/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40;;/h9-20,25-28H,1-8,21-24,29-30H2;2*1H/q+2;;/p-2
InChIKeyCZXMIQXSDFBRTL-UHFFFAOYSA-L
XLogP0.13
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.58
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide (CID 10484792) is 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is CZXMIQXSDFBRTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4.2BrH/c1-3-21-39(22-4-1)35-17-25-37(26-18-35)29-33-13-9-31(10-14-33)7-8-32-11-15-34(16-12-32)30-38-27-19-36(20-28-38)40-23-5-2-6-24-40;;/h9-20,25-28H,1-8,21-24,29-30H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 692.58 g/mol, XLogP of 0.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 10484792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).