[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol

C47H72N2O4+2 — CID 155789941

IUPAC[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO
InChIInChI=1S/C47H72N2O4/c1-48(25-11-13-42(48)34-50)23-7-3-5-9-27-52-44-19-15-38(16-20-44)46(47-40-30-36-29-37(32-40)33-41(47)31-36)39-17-21-45(22-18-39)53-28-10-6-4-8-24-49(2)26-12-14-43(49)35-51/h15-22,36-37,40-43,50-51H,3-14,23-35H2,1-2H3/q+2/t36?,37?,40?,41?,42-,43-,48?,49?/m0/s1
InChIKeyJPEDUVPRMGOBCP-BBKVCQGDSA-N
MW729.10 g/mol
LogP9.03
Rot. Bonds20

About [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol

[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol (PubChem CID 155789941) has the molecular formula C47H72N2O4+2 and a molecular weight of 729.10 g/mol. Its IUPAC name is [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
PubChem CID155789941
Molecular FormulaC47H72N2O4+2
Molecular Weight729.10 g/mol
Exact Mass728.55
IUPAC Name[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO
InChIInChI=1S/C47H72N2O4/c1-48(25-11-13-42(48)34-50)23-7-3-5-9-27-52-44-19-15-38(16-20-44)46(47-40-30-36-29-37(32-40)33-41(47)31-36)39-17-21-45(22-18-39)53-28-10-6-4-8-24-49(2)26-12-14-43(49)35-51/h15-22,36-37,40-43,50-51H,3-14,23-35H2,1-2H3/q+2/t36?,37?,40?,41?,42-,43-,48?,49?/m0/s1
InChIKeyJPEDUVPRMGOBCP-BBKVCQGDSA-N
XLogP9.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.10
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol (CID 155789941) is [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol is C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
The InChIKey is JPEDUVPRMGOBCP-BBKVCQGDSA-N. The full InChI is InChI=1S/C47H72N2O4/c1-48(25-11-13-42(48)34-50)23-7-3-5-9-27-52-44-19-15-38(16-20-44)46(47-40-30-36-29-37(32-40)33-41(47)31-36)39-17-21-45(22-18-39)53-28-10-6-4-8-24-49(2)26-12-14-43(49)35-51/h15-22,36-37,40-43,50-51H,3-14,23-35H2,1-2H3/q+2/t36?,37?,40?,41?,42-,43-,48?,49?/m0/s1.
What are the key properties of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol has a molecular weight of 729.10 g/mol, XLogP of 9.03, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 155789941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).