[(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 diiodide

C47H72I2N2O4 — CID 161028333

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 diiodide
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO.[I-].[I-]
InChIInChI=1S/C47H72N2O4.2HI/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;2*1H/q+2;;/p-2/t36?,37?,40?,41?,42-,43-,48?,49?;;/m0../s1
InChIKeyWCKNUSAQOFPIJR-VUGRGAIZSA-L
MW982.91 g/mol
LogP3.03
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 diiodide

[(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 diiodide (PubChem CID 161028333) has the molecular formula C47H72I2N2O4 and a molecular weight of 982.91 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 diiodide.

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 diiodide
PubChem CID161028333
Molecular FormulaC47H72I2N2O4
Molecular Weight982.91 g/mol
Exact Mass982.36
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 diiodide
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO.[I-].[I-]
InChIInChI=1S/C47H72N2O4.2HI/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;2*1H/q+2;;/p-2/t36?,37?,40?,41?,42-,43-,48?,49?;;/m0../s1
InChIKeyWCKNUSAQOFPIJR-VUGRGAIZSA-L
XLogP3.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500982.91
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 diiodide with MolForge

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Related Compounds

1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
CID 155789958
1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol
CID 155789985
[1-[4-[4-[2-adamantylidene-[4-[4-(1-methylpiperidin-1-ium-1-yl)butoxy]phenyl]methyl]phenoxy]butyl]piperidin-1-ium-1-yl]methanol diiodide
CID 175104109
2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
CID 155789979
6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)-methylazaniumyl]hexoxy]phenyl]methyl]phenoxy]hexyl-bis(2-hydroxyethyl)-methylazanium
CID 155789920
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
CID 160816106
2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
CID 175096982
1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium
CID 155789959
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
CID 153374591
4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
CID 46206807
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879

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 diiodide?
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 diiodide (CID 161028333) 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 diiodide.
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 diiodide?
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 diiodide is C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC[C@H]4CO)cc3)cc2)CCC[C@H]1CO.[I-].[I-].
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 diiodide?
The InChIKey is WCKNUSAQOFPIJR-VUGRGAIZSA-L. The full InChI is InChI=1S/C47H72N2O4.2HI/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;2*1H/q+2;;/p-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 diiodide?
[(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 diiodide has a molecular weight of 982.91 g/mol, XLogP of 3.03, 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 diiodide is sourced from PubChem (CID 161028333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).