1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide

C32H26Br2N2O — CID 118735661

IUPAC1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc(Oc2ccc(C[n+]3cccc4ccccc43)cc2)cc1
InChIInChI=1S/C32H26N2O.2BrH/c1-3-11-31-27(7-1)9-5-21-33(31)23-25-13-17-29(18-14-25)35-30-19-15-26(16-20-30)24-34-22-6-10-28-8-2-4-12-32(28)34;;/h1-22H,23-24H2;2*1H/q+2;;/p-2
InChIKeyNPPKZIYMFAVGOP-UHFFFAOYSA-L
MW614.38 g/mol
LogP0.46
Rot. Bonds6

About 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide

1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide (PubChem CID 118735661) has the molecular formula C32H26Br2N2O and a molecular weight of 614.38 g/mol. Its IUPAC name is 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide
PubChem CID118735661
Molecular FormulaC32H26Br2N2O
Molecular Weight614.38 g/mol
Exact Mass612.04
IUPAC Name1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc(Oc2ccc(C[n+]3cccc4ccccc43)cc2)cc1
InChIInChI=1S/C32H26N2O.2BrH/c1-3-11-31-27(7-1)9-5-21-33(31)23-25-13-17-29(18-14-25)35-30-19-15-26(16-20-30)24-34-22-6-10-28-8-2-4-12-32(28)34;;/h1-22H,23-24H2;2*1H/q+2;;/p-2
InChIKeyNPPKZIYMFAVGOP-UHFFFAOYSA-L
XLogP0.46
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.38
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide?
The IUPAC name of 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide (CID 118735661) is 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide.
What is the SMILES notation for 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide?
The canonical SMILES for 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc(Oc2ccc(C[n+]3cccc4ccccc43)cc2)cc1.
What is the InChIKey of 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide?
The InChIKey is NPPKZIYMFAVGOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H26N2O.2BrH/c1-3-11-31-27(7-1)9-5-21-33(31)23-25-13-17-29(18-14-25)35-30-19-15-26(16-20-30)24-34-22-6-10-28-8-2-4-12-32(28)34;;/h1-22H,23-24H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide?
1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide has a molecular weight of 614.38 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide is sourced from PubChem (CID 118735661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).