4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide

C44H48Br2N4 — CID 11216549

IUPAC4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1
InChIInChI=1S/C44H48N4.2BrH/c1-2-10-26-45(25-9-1)43-23-29-47(41-21-7-5-19-39(41)43)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-48-30-24-44(40-20-6-8-22-42(40)48)46-27-11-3-4-12-28-46;;/h5-8,13-24,29-32H,1-4,9-12,25-28,33-34H2;2*1H/q+2;;/p-2
InChIKeyRNEMIEJXMPEDTF-UHFFFAOYSA-L
MW792.70 g/mol
LogP3.10
Rot. Bonds7

About 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide

4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide (PubChem CID 11216549) has the molecular formula C44H48Br2N4 and a molecular weight of 792.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide
PubChem CID11216549
Molecular FormulaC44H48Br2N4
Molecular Weight792.70 g/mol
Exact Mass790.22
IUPAC Name4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1
InChIInChI=1S/C44H48N4.2BrH/c1-2-10-26-45(25-9-1)43-23-29-47(41-21-7-5-19-39(41)43)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-48-30-24-44(40-20-6-8-22-42(40)48)46-27-11-3-4-12-28-46;;/h5-8,13-24,29-32H,1-4,9-12,25-28,33-34H2;2*1H/q+2;;/p-2
InChIKeyRNEMIEJXMPEDTF-UHFFFAOYSA-L
XLogP3.10
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide with MolForge

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Related Compounds

Rsm-932A
CID 11239948
Ucl1848
CID 9811445
Tacrine(8)-4-aminoquinoline
CID 656986
6,6'-Biquinoline
CID 620711
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
1,6-Hexanediamine, N,N'-di-4-quinolinyl-
CID 151778
1,8-Octanediamine, N,N'-di-4-quinolinyl-
CID 151780
1,10-Decanediamine, N,N'-di-4-quinolinyl-
CID 151782
6,10-Diaza-1,5(1,4)-diquinolin-1-iuma-3(1,3),8(1,4)-dibenzenacyclodecaphane-11,51-diium
CID 656733
4-(3,4-Dihydro-1H-isoquinolin-2-yl)-quinoline
CID 18326767
N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-N-allylamine
CID 11410045

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The IUPAC name of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide (CID 11216549) is 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide.
What is the SMILES notation for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The canonical SMILES for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)c3ccccc32)cc(-c2cccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)c2)c1.
What is the InChIKey of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
The InChIKey is RNEMIEJXMPEDTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H48N4.2BrH/c1-2-10-26-45(25-9-1)43-23-29-47(41-21-7-5-19-39(41)43)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-48-30-24-44(40-20-6-8-22-42(40)48)46-27-11-3-4-12-28-46;;/h5-8,13-24,29-32H,1-4,9-12,25-28,33-34H2;2*1H/q+2;;/p-2.
What are the key properties of 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide?
4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide has a molecular weight of 792.70 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[[3-[3-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]quinolin-1-ium dibromide is sourced from PubChem (CID 11216549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).