4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide

C37H46Br2N4 — CID 54582591

IUPAC4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C37H46N4.2BrH/c1-3-22-40(23-4-1)36-18-26-38(27-19-36)30-34-14-10-32(11-15-34)8-7-9-33-12-16-35(17-13-33)31-39-28-20-37(21-29-39)41-24-5-2-6-25-41;;/h10-21,26-29H,1-9,22-25,30-31H2;2*1H/q+2;;/p-2
InChIKeyKDWYYZWMDLUFFY-UHFFFAOYSA-L
MW706.61 g/mol
LogP0.52
Rot. Bonds10

About 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide

4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 54582591) has the molecular formula C37H46Br2N4 and a molecular weight of 706.61 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID54582591
Molecular FormulaC37H46Br2N4
Molecular Weight706.61 g/mol
Exact Mass704.21
IUPAC Name4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C37H46N4.2BrH/c1-3-22-40(23-4-1)36-18-26-38(27-19-36)30-34-14-10-32(11-15-34)8-7-9-33-12-16-35(17-13-33)31-39-28-20-37(21-29-39)41-24-5-2-6-25-41;;/h10-21,26-29H,1-9,22-25,30-31H2;2*1H/q+2;;/p-2
InChIKeyKDWYYZWMDLUFFY-UHFFFAOYSA-L
XLogP0.52
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.61
LogP ≤ 50.52
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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Related Compounds

Benzylviologen
CID 14196
N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
CID 8865270
1-[[4-[2-[4-[(4-Aminoquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide
CID 10628095
1,1'-((Butane-1,4-diylbis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide
CID 52952144
N,N'-4-Xylylenebis(pyridinium)
CID 3036637
Nemertelline
CID 3042423
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
1-[5-[3,5-Bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-methylpyridin-1-ium tribromide
CID 25142323
1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide
CID 10723546
N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11158640
N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11170373
1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
CID 11320058

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide (CID 54582591) is 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is KDWYYZWMDLUFFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H46N4.2BrH/c1-3-22-40(23-4-1)36-18-26-38(27-19-36)30-34-14-10-32(11-15-34)8-7-9-33-12-16-35(17-13-33)31-39-28-20-37(21-29-39)41-24-5-2-6-25-41;;/h10-21,26-29H,1-9,22-25,30-31H2;2*1H/q+2;;/p-2.
What are the key properties of 4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide?
4-piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 706.61 g/mol, XLogP of 0.52, 10 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-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 54582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).