2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol

C43H46N2O5 — CID 134866261

IUPAC2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol
SMILESCc1cc(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O5/c1-32-28-33(30-44(49)26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45(50)27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-,44?,45?/m0/s1
InChIKeyKWYXJCPFGNFBHQ-YAWLGJIHSA-N
MW670.85 g/mol
LogP7.53
Rot. Bonds10

About 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol

2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol (PubChem CID 134866261) has the molecular formula C43H46N2O5 and a molecular weight of 670.85 g/mol. Its IUPAC name is 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol
PubChem CID134866261
Molecular FormulaC43H46N2O5
Molecular Weight670.85 g/mol
Exact Mass670.34
IUPAC Name2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol
SMILESCc1cc(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O5/c1-32-28-33(30-44(49)26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45(50)27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-,44?,45?/m0/s1
InChIKeyKWYXJCPFGNFBHQ-YAWLGJIHSA-N
XLogP7.53
TPSA106.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 134954154
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921218
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxybis(4-methoxyphenyl)methyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921219
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol
CID 11308810
(S)-2,4-Di-tert-butyl-6-[[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl]phenol
CID 11374851
2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 12189771
2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 59086542
6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-2-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 124577873
3,11,19-Tribenzyl-7,15,23-trimethyl-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 380453
2,6-Bis[[(R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl]methyl]-4-methylphenol
CID 11296650
2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 11308809

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol (CID 134866261) is 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol is Cc1cc(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N+]2([O-])CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol?
The InChIKey is KWYXJCPFGNFBHQ-YAWLGJIHSA-N. The full InChI is InChI=1S/C43H46N2O5/c1-32-28-33(30-44(49)26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45(50)27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-,44?,45?/m0/s1.
What are the key properties of 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol?
2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol has a molecular weight of 670.85 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]-1-oxidopyrrolidin-1-ium-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 134866261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).