[(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

C26H50N2O2+2 — CID 3047191

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
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C26H50N2O2/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/q+2/t23-,24-,25+,26+,27?,28?/m0/s1
InChIKeySDYQWERNUIKHGQ-JSCDBZNJSA-N
MW422.70 g/mol
LogP4.09
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

[(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 (PubChem CID 3047191) has the molecular formula C26H50N2O2+2 and a molecular weight of 422.70 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.

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
PubChem CID3047191
Molecular FormulaC26H50N2O2+2
Molecular Weight422.70 g/mol
Exact Mass422.39
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
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C26H50N2O2/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/q+2/t23-,24-,25+,26+,27?,28?/m0/s1
InChIKeySDYQWERNUIKHGQ-JSCDBZNJSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 54.09
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 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?
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 (CID 3047191) 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.
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?
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 is OC[C@@H]1CC[N+]2(CCCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.
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?
The InChIKey is SDYQWERNUIKHGQ-JSCDBZNJSA-N. The full InChI is InChI=1S/C26H50N2O2/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/q+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?
[(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 has a molecular weight of 422.70 g/mol, XLogP of 4.09, 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 is sourced from PubChem (CID 3047191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).