1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium

C49H76N2O2+2 — CID 155789964

IUPAC1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1
InChIInChI=1S/C49H76N2O2/c1-50(27-11-3-4-12-28-50)31-15-7-9-17-33-52-46-23-19-42(20-24-46)48(49-44-36-40-35-41(38-44)39-45(49)37-40)43-21-25-47(26-22-43)53-34-18-10-8-16-32-51(2)29-13-5-6-14-30-51/h19-26,40-41,44-45H,3-18,27-39H2,1-2H3/q+2
InChIKeyMJCCPKDNUJDXOO-UHFFFAOYSA-N
MW725.16 g/mol
LogP11.86
Rot. Bonds18

About 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium

1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium (PubChem CID 155789964) has the molecular formula C49H76N2O2+2 and a molecular weight of 725.16 g/mol. Its IUPAC name is 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium.

Molecular Properties

Compound Name1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
PubChem CID155789964
Molecular FormulaC49H76N2O2+2
Molecular Weight725.16 g/mol
Exact Mass724.59
IUPAC Name1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
SMILESC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1
InChIInChI=1S/C49H76N2O2/c1-50(27-11-3-4-12-28-50)31-15-7-9-17-33-52-46-23-19-42(20-24-46)48(49-44-36-40-35-41(38-44)39-45(49)37-40)43-21-25-47(26-22-43)53-34-18-10-8-16-32-51(2)29-13-5-6-14-30-51/h19-26,40-41,44-45H,3-18,27-39H2,1-2H3/q+2
InChIKeyMJCCPKDNUJDXOO-UHFFFAOYSA-N
XLogP11.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 511.86
H-Bond Donors ≤ 50
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'}

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Related Compounds

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-[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
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
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
1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
CID 160824149
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
CID 160816106
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
CID 153374591
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium?
The IUPAC name of 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium (CID 155789964) is 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium.
What is the SMILES notation for 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium?
The canonical SMILES for 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium is C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1.
What is the InChIKey of 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium?
The InChIKey is MJCCPKDNUJDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N2O2/c1-50(27-11-3-4-12-28-50)31-15-7-9-17-33-52-46-23-19-42(20-24-46)48(49-44-36-40-35-41(38-44)39-45(49)37-40)43-21-25-47(26-22-43)53-34-18-10-8-16-32-51(2)29-13-5-6-14-30-51/h19-26,40-41,44-45H,3-18,27-39H2,1-2H3/q+2.
What are the key properties of 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium?
1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium has a molecular weight of 725.16 g/mol, XLogP of 11.86, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium is sourced from PubChem (CID 155789964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).