butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)

C48H60N2O8 — CID 20534447

IUPACbutanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)
SMILESCc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.Cc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C22H27NO2.C4H6O4/c2*1-17-6-2-3-10-21(17)25-16-23-13-12-22(11-5-8-19(22)15-23)18-7-4-9-20(24)14-18;5-3(6)1-2-4(7)8/h2*2-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAUEKIPHTSMNJFE-UHFFFAOYSA-N
MW793.01 g/mol
LogP3.39
Rot. Bonds11

About butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)

butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol) (PubChem CID 20534447) has the molecular formula C48H60N2O8 and a molecular weight of 793.01 g/mol. Its IUPAC name is butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol).

Molecular Properties

Compound Namebutanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)
PubChem CID20534447
Molecular FormulaC48H60N2O8
Molecular Weight793.01 g/mol
Exact Mass792.43
IUPAC Namebutanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)
SMILESCc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.Cc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C22H27NO2.C4H6O4/c2*1-17-6-2-3-10-21(17)25-16-23-13-12-22(11-5-8-19(22)15-23)18-7-4-9-20(24)14-18;5-3(6)1-2-4(7)8/h2*2-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyAUEKIPHTSMNJFE-UHFFFAOYSA-N
XLogP3.39
TPSA148.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.01
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
CID 20534400
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CID 86736364
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
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CID 173446342
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
1-[2-(2-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442881
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoate
CID 140676121
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435

Frequently Asked Questions

What is the IUPAC name of butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)?
The IUPAC name of butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol) (CID 20534447) is butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol).
What is the SMILES notation for butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)?
The canonical SMILES for butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol) is Cc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.Cc1ccccc1OC[NH+]1CCC2(c3cccc(O)c3)CCCC2C1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)?
The InChIKey is AUEKIPHTSMNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27NO2.C4H6O4/c2*1-17-6-2-3-10-21(17)25-16-23-13-12-22(11-5-8-19(22)15-23)18-7-4-9-20(24)14-18;5-3(6)1-2-4(7)8/h2*2-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol)?
butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol) has a molecular weight of 793.01 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;bis(3-[2-[(2-methylphenoxy)methyl]-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-4a-yl]phenol) is sourced from PubChem (CID 20534447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).