[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

C43H64I2N2O3 — CID 175104109

IUPAC[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
SMILESC[N+]1(CCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCC[N+]4(CO)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
InChIInChI=1S/C43H64N2O3.2HI/c1-44(20-4-2-5-21-44)22-8-10-26-47-40-16-12-36(13-17-40)42(43-38-29-34-28-35(31-38)32-39(43)30-34)37-14-18-41(19-15-37)48-27-11-9-25-45(33-46)23-6-3-7-24-45;;/h12-19,34-35,38-39,46H,2-11,20-33H2,1H3;2*1H/q+2;;/p-2/b43-42-;;
InChIKeyDUOJWILSWWOTDM-HWDRCIJUSA-L
MW910.80 g/mol
LogP2.85
Rot. Bonds15

About [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

[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 (PubChem CID 175104109) has the molecular formula C43H64I2N2O3 and a molecular weight of 910.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175104109
Molecular FormulaC43H64I2N2O3
Molecular Weight910.80 g/mol
Exact Mass910.30
IUPAC Name[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
SMILESC[N+]1(CCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCC[N+]4(CO)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
InChIInChI=1S/C43H64N2O3.2HI/c1-44(20-4-2-5-21-44)22-8-10-26-47-40-16-12-36(13-17-40)42(43-38-29-34-28-35(31-38)32-39(43)30-34)37-14-18-41(19-15-37)48-27-11-9-25-45(33-46)23-6-3-7-24-45;;/h12-19,34-35,38-39,46H,2-11,20-33H2,1H3;2*1H/q+2;;/p-2/b43-42-;;
InChIKeyDUOJWILSWWOTDM-HWDRCIJUSA-L
XLogP2.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500910.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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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
[(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
6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)-methylazaniumyl]hexoxy]phenyl]methyl]phenoxy]hexyl-bis(2-hydroxyethyl)-methylazanium
CID 155789920
2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
CID 155789979
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-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
CID 160824149
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
(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
CID 124862236

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[N+]1(CCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCC[N+]4(CO)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-].
What is the InChIKey of [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?
The InChIKey is DUOJWILSWWOTDM-HWDRCIJUSA-L. The full InChI is InChI=1S/C43H64N2O3.2HI/c1-44(20-4-2-5-21-44)22-8-10-26-47-40-16-12-36(13-17-40)42(43-38-29-34-28-35(31-38)32-39(43)30-34)37-14-18-41(19-15-37)48-27-11-9-25-45(33-46)23-6-3-7-24-45;;/h12-19,34-35,38-39,46H,2-11,20-33H2,1H3;2*1H/q+2;;/p-2/b43-42-;;.
What are the key properties of [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?
[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 has a molecular weight of 910.80 g/mol, XLogP of 2.85, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175104109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).