1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

C30H36Br2N4O2 — CID 90467110

IUPAC1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySCXVGPSPZQBBDM-UHFFFAOYSA-L
MW644.45 g/mol
LogP-2.04
Rot. Bonds11

About 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 90467110) has the molecular formula C30H36Br2N4O2 and a molecular weight of 644.45 g/mol. Its IUPAC name is 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
PubChem CID90467110
Molecular FormulaC30H36Br2N4O2
Molecular Weight644.45 g/mol
Exact Mass642.12
IUPAC Name1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySCXVGPSPZQBBDM-UHFFFAOYSA-L
XLogP-2.04
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.45
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(benzyloxy)phenethyl)pyridin-4-amine
CID 44292136
{3-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-propyl}-quinolin-4-yl-amine; Oxalic acid
CID 10949464
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
4-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
CID 162645254
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
4-Amino-1-(4-benzhydryloxy-benzyl)-pyridinium
CID 44292022
4-[2-(4-Benzylphenoxy)ethyl]pyridine
CID 44818625
1-(4-ethoxyphenyl)-N-quinolin-5-ylmethanimine
CID 4225285
4-Amino-1-(4-benzyloxy-benzyl)-pyridinium
CID 9838954
{4-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-butyl}-quinolin-4-yl-amine; Oxalic acid
CID 11080253
4-Amino-1-[4-(1,3-diphenyl-propoxy)-benzyl]-pyridinium
CID 44292003

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 90467110) is 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The InChIKey is SCXVGPSPZQBBDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H36N4O2.2BrH/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4;;/h5-20H,21-24H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 644.45 g/mol, XLogP of -2.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 90467110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).