4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide

C34H40Br2N4O2 — CID 90467265

IUPAC4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(OCCOc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H40N4O2.2BrH/c1-2-18-37(17-1)31-13-21-35(22-14-31)27-29-5-9-33(10-6-29)39-25-26-40-34-11-7-30(8-12-34)28-36-23-15-32(16-24-36)38-19-3-4-20-38;;/h5-16,21-24H,1-4,17-20,25-28H2;2*1H/q+2;;/p-2
InChIKeyWYOWDRJSHCVVFN-UHFFFAOYSA-L
MW696.53 g/mol
LogP-0.98
Rot. Bonds11

About 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide

4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 90467265) has the molecular formula C34H40Br2N4O2 and a molecular weight of 696.53 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID90467265
Molecular FormulaC34H40Br2N4O2
Molecular Weight696.53 g/mol
Exact Mass694.15
IUPAC Name4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc(OCCOc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIInChI=1S/C34H40N4O2.2BrH/c1-2-18-37(17-1)31-13-21-35(22-14-31)27-29-5-9-33(10-6-29)39-25-26-40-34-11-7-30(8-12-34)28-36-23-15-32(16-24-36)38-19-3-4-20-38;;/h5-16,21-24H,1-4,17-20,25-28H2;2*1H/q+2;;/p-2
InChIKeyWYOWDRJSHCVVFN-UHFFFAOYSA-L
XLogP-0.98
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.53
LogP ≤ 5-0.98
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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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide (CID 90467265) is 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(OCCOc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is WYOWDRJSHCVVFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4O2.2BrH/c1-2-18-37(17-1)31-13-21-35(22-14-31)27-29-5-9-33(10-6-29)39-25-26-40-34-11-7-30(8-12-34)28-36-23-15-32(16-24-36)38-19-3-4-20-38;;/h5-16,21-24H,1-4,17-20,25-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide?
4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 696.53 g/mol, XLogP of -0.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-1-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 90467265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).