[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide

C25H48Br2N2O2 — CID 3047085

IUPAC[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-]
InChIInChI=1S/C25H48N2O2.2BrH/c28-20-22-12-18-26(16-8-10-24(22)26)14-6-4-2-1-3-5-7-15-27-17-9-11-25(27)23(21-29)13-19-27;;/h22-25,28-29H,1-21H2;2*1H/q+2;;/p-2/t22-,23-,24+,25+,26?,27?;;/m0../s1
InChIKeyRGGASBQMTMAKGX-PMBIMDAHSA-L
MW568.48 g/mol
LogP-2.29
Rot. Bonds12

About [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide

[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide (PubChem CID 3047085) has the molecular formula C25H48Br2N2O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide.

Molecular Properties

Compound Name[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
PubChem CID3047085
Molecular FormulaC25H48Br2N2O2
Molecular Weight568.48 g/mol
Exact Mass566.21
IUPAC Name[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-]
InChIInChI=1S/C25H48N2O2.2BrH/c28-20-22-12-18-26(16-8-10-24(22)26)14-6-4-2-1-3-5-7-15-27-17-9-11-25(27)23(21-29)13-19-27;;/h22-25,28-29H,1-21H2;2*1H/q+2;;/p-2/t22-,23-,24+,25+,26?,27?;;/m0../s1
InChIKeyRGGASBQMTMAKGX-PMBIMDAHSA-L
XLogP-2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The IUPAC name of [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide (CID 3047085) is [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide.
What is the SMILES notation for [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The canonical SMILES for [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide is OC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-].
What is the InChIKey of [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The InChIKey is RGGASBQMTMAKGX-PMBIMDAHSA-L. The full InChI is InChI=1S/C25H48N2O2.2BrH/c28-20-22-12-18-26(16-8-10-24(22)26)14-6-4-2-1-3-5-7-15-27-17-9-11-25(27)23(21-29)13-19-27;;/h22-25,28-29H,1-21H2;2*1H/q+2;;/p-2/t22-,23-,24+,25+,26?,27?;;/m0../s1.
What are the key properties of [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
[(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide has a molecular weight of 568.48 g/mol, XLogP of -2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-4-[9-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide is sourced from PubChem (CID 3047085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).