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

C24H46N2O2+2 — CID 3047084

IUPAC[(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol
SMILESOC[C@@H]1CC[N+]2(CCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C24H46N2O2/c27-19-21-11-17-25(15-7-9-23(21)25)13-5-3-1-2-4-6-14-26-16-8-10-24(26)22(20-28)12-18-26/h21-24,27-28H,1-20H2/q+2/t21-,22-,23+,24+,25?,26?/m0/s1
InChIKeyFVPIQKMWAZUYST-HKRPDGMWSA-N
MW394.64 g/mol
LogP3.31
Rot. Bonds11

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

[(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol (PubChem CID 3047084) has the molecular formula C24H46N2O2+2 and a molecular weight of 394.64 g/mol. Its IUPAC name is [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol.

Molecular Properties

Compound Name[(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol
PubChem CID3047084
Molecular FormulaC24H46N2O2+2
Molecular Weight394.64 g/mol
Exact Mass394.35
IUPAC Name[(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol
SMILESOC[C@@H]1CC[N+]2(CCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12
InChIInChI=1S/C24H46N2O2/c27-19-21-11-17-25(15-7-9-23(21)25)13-5-3-1-2-4-6-14-26-16-8-10-24(26)22(20-28)12-18-26/h21-24,27-28H,1-20H2/q+2/t21-,22-,23+,24+,25?,26?/m0/s1
InChIKeyFVPIQKMWAZUYST-HKRPDGMWSA-N
XLogP3.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 53.31
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-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-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-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol?
The IUPAC name of [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol (CID 3047084) is [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol.
What is the SMILES notation for [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol?
The canonical SMILES for [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol is OC[C@@H]1CC[N+]2(CCCCCCCC[N+]34CCC[C@@H]3[C@H](CO)CC4)CCC[C@H]12.
What is the InChIKey of [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol?
The InChIKey is FVPIQKMWAZUYST-HKRPDGMWSA-N. The full InChI is InChI=1S/C24H46N2O2/c27-19-21-11-17-25(15-7-9-23(21)25)13-5-3-1-2-4-6-14-26-16-8-10-24(26)22(20-28)12-18-26/h21-24,27-28H,1-20H2/q+2/t21-,22-,23+,24+,25?,26?/m0/s1.
What are the key properties of [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol?
[(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol has a molecular weight of 394.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-4-[8-[(1R,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol is sourced from PubChem (CID 3047084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).