2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol

C43H66N2O6 — CID 155789979

IUPAC2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C43H66N2O6/c46-23-19-44(20-24-47)17-5-1-3-7-27-50-40-13-9-36(10-14-40)42(43-38-30-34-29-35(32-38)33-39(43)31-34)37-11-15-41(16-12-37)51-28-8-4-2-6-18-45(21-25-48)22-26-49/h9-16,34-35,38-39,46-49H,1-8,17-33H2
InChIKeySWLJMFKPFSWOTM-UHFFFAOYSA-N
MW707.01 g/mol
LogP6.40
Rot. Bonds26

About 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol

2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 155789979) has the molecular formula C43H66N2O6 and a molecular weight of 707.01 g/mol. Its IUPAC name is 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
PubChem CID155789979
Molecular FormulaC43H66N2O6
Molecular Weight707.01 g/mol
Exact Mass706.49
IUPAC Name2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C43H66N2O6/c46-23-19-44(20-24-47)17-5-1-3-7-27-50-40-13-9-36(10-14-40)42(43-38-30-34-29-35(32-38)33-39(43)31-34)37-11-15-41(16-12-37)51-28-8-4-2-6-18-45(21-25-48)22-26-49/h9-16,34-35,38-39,46-49H,1-8,17-33H2
InChIKeySWLJMFKPFSWOTM-UHFFFAOYSA-N
XLogP6.40
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol (CID 155789979) is 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is SWLJMFKPFSWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O6/c46-23-19-44(20-24-47)17-5-1-3-7-27-50-40-13-9-36(10-14-40)42(43-38-30-34-29-35(32-38)33-39(43)31-34)37-11-15-41(16-12-37)51-28-8-4-2-6-18-45(21-25-48)22-26-49/h9-16,34-35,38-39,46-49H,1-8,17-33H2.
What are the key properties of 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol?
2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 707.01 g/mol, XLogP of 6.40, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 155789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).