4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide

C46H52Br2N4 — CID 11262930

IUPAC4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C46H52N4.2BrH/c1-2-10-30-47(29-9-1)45-27-33-49(43-15-7-5-13-41(43)45)35-39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)36-50-34-28-46(42-14-6-8-16-44(42)50)48-31-11-3-4-12-32-48;;/h5-8,13-16,19-28,33-34H,1-4,9-12,17-18,29-32,35-36H2;2*1H/q+2;;/p-2
InChIKeyYIKPBXOBHBVCBK-UHFFFAOYSA-L
MW820.76 g/mol
LogP3.22
Rot. Bonds9

About 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide

4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide (PubChem CID 11262930) has the molecular formula C46H52Br2N4 and a molecular weight of 820.76 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide
PubChem CID11262930
Molecular FormulaC46H52Br2N4
Molecular Weight820.76 g/mol
Exact Mass818.26
IUPAC Name4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C46H52N4.2BrH/c1-2-10-30-47(29-9-1)45-27-33-49(43-15-7-5-13-41(43)45)35-39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)36-50-34-28-46(42-14-6-8-16-44(42)50)48-31-11-3-4-12-32-48;;/h5-8,13-16,19-28,33-34H,1-4,9-12,17-18,29-32,35-36H2;2*1H/q+2;;/p-2
InChIKeyYIKPBXOBHBVCBK-UHFFFAOYSA-L
XLogP3.22
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.76
LogP ≤ 53.22
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-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide?
The IUPAC name of 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide (CID 11262930) is 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide.
What is the SMILES notation for 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide?
The canonical SMILES for 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide?
The InChIKey is YIKPBXOBHBVCBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H52N4.2BrH/c1-2-10-30-47(29-9-1)45-27-33-49(43-15-7-5-13-41(43)45)35-39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)36-50-34-28-46(42-14-6-8-16-44(42)50)48-31-11-3-4-12-32-48;;/h5-8,13-16,19-28,33-34H,1-4,9-12,17-18,29-32,35-36H2;2*1H/q+2;;/p-2.
What are the key properties of 4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide?
4-(azepan-1-yl)-1-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide has a molecular weight of 820.76 g/mol, XLogP of 3.22, 9 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-[[4-[2-[4-[[4-(azepan-1-yl)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]quinolin-1-ium dibromide is sourced from PubChem (CID 11262930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).