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

C36H42Br2N4 — CID 52952150

IUPAC4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESC(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H42N4.2BrH/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;;/h7-20,25-28H,1-6,21-24,29-30H2;2*1H/q+2;;/p-2/b8-7+;;
InChIKeyRQTRSNJNHQEUIH-MIIBGCIDSA-L
MW690.57 g/mol
LogP0.52
Rot. Bonds8

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

4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 52952150) has the molecular formula C36H42Br2N4 and a molecular weight of 690.57 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID52952150
Molecular FormulaC36H42Br2N4
Molecular Weight690.57 g/mol
Exact Mass688.18
IUPAC Name4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESC(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H42N4.2BrH/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;;/h7-20,25-28H,1-6,21-24,29-30H2;2*1H/q+2;;/p-2/b8-7+;;
InChIKeyRQTRSNJNHQEUIH-MIIBGCIDSA-L
XLogP0.52
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.57
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 52952150) is 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide is C(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is RQTRSNJNHQEUIH-MIIBGCIDSA-L. The full InChI is InChI=1S/C36H42N4.2BrH/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;;/h7-20,25-28H,1-6,21-24,29-30H2;2*1H/q+2;;/p-2/b8-7+;;.
What are the key properties of 4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 690.57 g/mol, XLogP of 0.52, 8 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-[(E)-2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 52952150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).