[(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

C25H48N2O2+2 — CID 3047086

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
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C25H48N2O2/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/q+2/t22-,23-,24+,25+,26?,27?/m0/s1
InChIKeyQQNGKBLLVCWZTP-CGUHHIJFSA-N
MW408.67 g/mol
LogP3.70
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

[(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 (PubChem CID 3047086) has the molecular formula C25H48N2O2+2 and a molecular weight of 408.67 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.

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
PubChem CID3047086
Molecular FormulaC25H48N2O2+2
Molecular Weight408.67 g/mol
Exact Mass408.37
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
SMILESOC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C25H48N2O2/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/q+2/t22-,23-,24+,25+,26?,27?/m0/s1
InChIKeyQQNGKBLLVCWZTP-CGUHHIJFSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 53.70
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 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?
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 (CID 3047086) 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.
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?
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 is OC[C@@H]1CC[N+]2(CCCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.
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?
The InChIKey is QQNGKBLLVCWZTP-CGUHHIJFSA-N. The full InChI is InChI=1S/C25H48N2O2/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/q+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?
[(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 has a molecular weight of 408.67 g/mol, XLogP of 3.70, 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 is sourced from PubChem (CID 3047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).