1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H42N2O12 — CID 175127246

IUPAC1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(C)(O)N(CC)CC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H24N2O.C6H8O7.C6H10O4/c1-6-11(7-2)10(5,13)12(8-3)9-4;7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10/h13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyKIGJDCPRWXAHLR-UHFFFAOYSA-N
MW526.58 g/mol
LogP0.80
Rot. Bonds16

About 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175127246) has the molecular formula C22H42N2O12 and a molecular weight of 526.58 g/mol. Its IUPAC name is 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175127246
Molecular FormulaC22H42N2O12
Molecular Weight526.58 g/mol
Exact Mass526.27
IUPAC Name1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(C)(O)N(CC)CC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H24N2O.C6H8O7.C6H10O4/c1-6-11(7-2)10(5,13)12(8-3)9-4;7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10/h13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyKIGJDCPRWXAHLR-UHFFFAOYSA-N
XLogP0.80
TPSA233.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(diethylamino)ethanol;butanedioic acid
CID 175360043
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
CID 162001356
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
CID 87090686
CID 87090686
CID 6335619
CID 6335619
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175127246) is 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)C(C)(O)N(CC)CC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KIGJDCPRWXAHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2O.C6H8O7.C6H10O4/c1-6-11(7-2)10(5,13)12(8-3)9-4;7-3(8)1-6(13,5(11)12)2-4(9)10;7-5(8)3-1-2-4-6(9)10/h13H,6-9H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10).
What are the key properties of 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 526.58 g/mol, XLogP of 0.80, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethylamino)ethanol;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).