bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid

C70H98N2O16 — CID 161460635

IUPACbis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid
SMILESCN(CCOC(=O)CCCCCCCCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C58H76N2O12.C12H22O4/c1-55(2,67)51(63)43-27-19-39(20-28-43)49(40-21-29-44(30-22-40)52(64)56(3,4)68)59(9)35-37-71-47(61)17-15-13-11-12-14-16-18-48(62)72-38-36-60(10)50(41-23-31-45(32-24-41)53(65)57(5,6)69)42-25-33-46(34-26-42)54(66)58(7,8)70;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h19-34,49-50,67-70H,11-18,35-38H2,1-10H3;1-10H2,(H,13,14)(H,15,16)
InChIKeyWBTIOZUMWVXTHG-UHFFFAOYSA-N
MW1223.55 g/mol
LogP11.51
Rot. Bonds40

About bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid

bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid (PubChem CID 161460635) has the molecular formula C70H98N2O16 and a molecular weight of 1223.55 g/mol. Its IUPAC name is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid.

Molecular Properties

Compound Namebis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid
PubChem CID161460635
Molecular FormulaC70H98N2O16
Molecular Weight1223.55 g/mol
Exact Mass1222.69
IUPAC Namebis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid
SMILESCN(CCOC(=O)CCCCCCCCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.O=C(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C58H76N2O12.C12H22O4/c1-55(2,67)51(63)43-27-19-39(20-28-43)49(40-21-29-44(30-22-40)52(64)56(3,4)68)59(9)35-37-71-47(61)17-15-13-11-12-14-16-18-48(62)72-38-36-60(10)50(41-23-31-45(32-24-41)53(65)57(5,6)69)42-25-33-46(34-26-42)54(66)58(7,8)70;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h19-34,49-50,67-70H,11-18,35-38H2,1-10H3;1-10H2,(H,13,14)(H,15,16)
InChIKeyWBTIOZUMWVXTHG-UHFFFAOYSA-N
XLogP11.51
TPSA282.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.55
LogP ≤ 511.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
CID 140510984
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
CID 21191564
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
1-[4-[[ethyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69034883
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040052
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061
4-(7-carboxyheptoxy)benzoic acid
CID 54128004

Frequently Asked Questions

What is the IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid (CID 161460635) is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid.
What is the SMILES notation for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The canonical SMILES for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid is CN(CCOC(=O)CCCCCCCCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.O=C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The InChIKey is WBTIOZUMWVXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N2O12.C12H22O4/c1-55(2,67)51(63)43-27-19-39(20-28-43)49(40-21-29-44(30-22-40)52(64)56(3,4)68)59(9)35-37-71-47(61)17-15-13-11-12-14-16-18-48(62)72-38-36-60(10)50(41-23-31-45(32-24-41)53(65)57(5,6)69)42-25-33-46(34-26-42)54(66)58(7,8)70;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h19-34,49-50,67-70H,11-18,35-38H2,1-10H3;1-10H2,(H,13,14)(H,15,16).
What are the key properties of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid has a molecular weight of 1223.55 g/mol, XLogP of 11.51, 40 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid is sourced from PubChem (CID 161460635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).