[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide

C26H50Br2N2O2 — CID 3047190

IUPAC[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-]
InChIInChI=1S/C26H50N2O2.2BrH/c29-21-23-13-19-27(17-9-11-25(23)27)15-7-5-3-1-2-4-6-8-16-28-18-10-12-26(28)24(22-30)14-20-28;;/h23-26,29-30H,1-22H2;2*1H/q+2;;/p-2/t23-,24-,25+,26+,27?,28?;;/m0../s1
InChIKeyRZDBPDZDZXZYOH-JKFJUYIHSA-L
MW582.51 g/mol
LogP-1.90
Rot. Bonds13

About [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide

[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide (PubChem CID 3047190) has the molecular formula C26H50Br2N2O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide.

Molecular Properties

Compound Name[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
PubChem CID3047190
Molecular FormulaC26H50Br2N2O2
Molecular Weight582.51 g/mol
Exact Mass580.22
IUPAC Name[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-]
InChIInChI=1S/C26H50N2O2.2BrH/c29-21-23-13-19-27(17-9-11-25(23)27)15-7-5-3-1-2-4-6-8-16-28-18-10-12-26(28)24(22-30)14-20-28;;/h23-26,29-30H,1-22H2;2*1H/q+2;;/p-2/t23-,24-,25+,26+,27?,28?;;/m0../s1
InChIKeyRZDBPDZDZXZYOH-JKFJUYIHSA-L
XLogP-1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 5-1.90
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-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-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-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The IUPAC name of [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide (CID 3047190) is [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide.
What is the SMILES notation for [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The canonical SMILES for [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide is OC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.[Br-].[Br-].
What is the InChIKey of [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
The InChIKey is RZDBPDZDZXZYOH-JKFJUYIHSA-L. The full InChI is InChI=1S/C26H50N2O2.2BrH/c29-21-23-13-19-27(17-9-11-25(23)27)15-7-5-3-1-2-4-6-8-16-28-18-10-12-26(28)24(22-30)14-20-28;;/h23-26,29-30H,1-22H2;2*1H/q+2;;/p-2/t23-,24-,25+,26+,27?,28?;;/m0../s1.
What are the key properties of [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide?
[(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide has a molecular weight of 582.51 g/mol, XLogP of -1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-4-[10-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol dibromide is sourced from PubChem (CID 3047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).