1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium

C47H72N2O2+2 — CID 155789958

IUPAC1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
SMILESC[N+]1(CCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1
InChIInChI=1S/C47H72N2O2/c1-48(25-9-3-4-10-26-48)29-13-7-15-31-50-44-21-17-40(18-22-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-19-23-45(24-20-41)51-32-16-8-14-30-49(2)27-11-5-6-12-28-49/h17-24,38-39,42-43H,3-16,25-37H2,1-2H3/q+2
InChIKeyWCBVXVQUUWZAFR-UHFFFAOYSA-N
MW697.10 g/mol
LogP11.08
Rot. Bonds16

About 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium

1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium (PubChem CID 155789958) has the molecular formula C47H72N2O2+2 and a molecular weight of 697.10 g/mol. Its IUPAC name is 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium.

Molecular Properties

Compound Name1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
PubChem CID155789958
Molecular FormulaC47H72N2O2+2
Molecular Weight697.10 g/mol
Exact Mass696.56
IUPAC Name1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
SMILESC[N+]1(CCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1
InChIInChI=1S/C47H72N2O2/c1-48(25-9-3-4-10-26-48)29-13-7-15-31-50-44-21-17-40(18-22-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-19-23-45(24-20-41)51-32-16-8-14-30-49(2)27-11-5-6-12-28-49/h17-24,38-39,42-43H,3-16,25-37H2,1-2H3/q+2
InChIKeyWCBVXVQUUWZAFR-UHFFFAOYSA-N
XLogP11.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 511.08
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-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
[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-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium?
The IUPAC name of 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium (CID 155789958) is 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium.
What is the SMILES notation for 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium?
The canonical SMILES for 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium is C[N+]1(CCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1.
What is the InChIKey of 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium?
The InChIKey is WCBVXVQUUWZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N2O2/c1-48(25-9-3-4-10-26-48)29-13-7-15-31-50-44-21-17-40(18-22-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-19-23-45(24-20-41)51-32-16-8-14-30-49(2)27-11-5-6-12-28-49/h17-24,38-39,42-43H,3-16,25-37H2,1-2H3/q+2.
What are the key properties of 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium?
1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium has a molecular weight of 697.10 g/mol, XLogP of 11.08, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium is sourced from PubChem (CID 155789958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).