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

C47H72N2O4+2 — CID 155789929

IUPAC2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol
SMILESOCC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(CCO)CCCC4)cc3)cc2)CCCC1
InChIInChI=1S/C47H72N2O4/c50-29-27-48(23-7-8-24-48)21-5-1-3-11-31-52-44-17-13-40(14-18-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-15-19-45(20-16-41)53-32-12-4-2-6-22-49(28-30-51)25-9-10-26-49/h13-20,38-39,42-43,50-51H,1-12,21-37H2/q+2
InChIKeyLUWLSCIEMTUWKD-UHFFFAOYSA-N
MW729.10 g/mol
LogP9.03
Rot. Bonds22

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

2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol (PubChem CID 155789929) has the molecular formula C47H72N2O4+2 and a molecular weight of 729.10 g/mol. Its IUPAC name is 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol
PubChem CID155789929
Molecular FormulaC47H72N2O4+2
Molecular Weight729.10 g/mol
Exact Mass728.55
IUPAC Name2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol
SMILESOCC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(CCO)CCCC4)cc3)cc2)CCCC1
InChIInChI=1S/C47H72N2O4/c50-29-27-48(23-7-8-24-48)21-5-1-3-11-31-52-44-17-13-40(14-18-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-15-19-45(20-16-41)53-32-12-4-2-6-22-49(28-30-51)25-9-10-26-49/h13-20,38-39,42-43,50-51H,1-12,21-37H2/q+2
InChIKeyLUWLSCIEMTUWKD-UHFFFAOYSA-N
XLogP9.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol (CID 155789929) is 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol is OCC[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(CCO)CCCC4)cc3)cc2)CCCC1.
What is the InChIKey of 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol?
The InChIKey is LUWLSCIEMTUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N2O4/c50-29-27-48(23-7-8-24-48)21-5-1-3-11-31-52-44-17-13-40(14-18-44)46(47-42-34-38-33-39(36-42)37-43(47)35-38)41-15-19-45(20-16-41)53-32-12-4-2-6-22-49(28-30-51)25-9-10-26-49/h13-20,38-39,42-43,50-51H,1-12,21-37H2/q+2.
What are the key properties of 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol?
2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol has a molecular weight of 729.10 g/mol, XLogP of 9.03, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[4-[2-adamantylidene-[4-[6-[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-1-ium-1-yl]ethanol is sourced from PubChem (CID 155789929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).