1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol

C16H23NO9 — CID 69443916

IUPAC1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol
SMILESCN(C)CCc1ccc(O)cc1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H15NO.C6H8O8/c1-11(2)8-7-9-3-5-10(12)6-4-9;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3-6,12H,7-8H2,1-2H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeySCQSHGZJNKTISX-UHFFFAOYSA-N
MW373.36 g/mol
LogP-0.78
Rot. Bonds8

About 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol

1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol (PubChem CID 69443916) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol.

Molecular Properties

Compound Name1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol
PubChem CID69443916
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol
SMILESCN(C)CCc1ccc(O)cc1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H15NO.C6H8O8/c1-11(2)8-7-9-3-5-10(12)6-4-9;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3-6,12H,7-8H2,1-2H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeySCQSHGZJNKTISX-UHFFFAOYSA-N
XLogP-0.78
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
2-[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]-2-hydroxyacetic acid
CID 167770888
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
2-[2-(dimethylamino)ethyl-[4-(4-hydroxyphenyl)butan-2-yl]amino]acetic acid
CID 107426370
4-[2-[bis(trideuteriomethyl)amino]ethyl]phenol;hydrochloride
CID 131708485
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
4-(hydroxymethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175404414
4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
CID 117379638
butanoic acid;N,N-dimethyl-2-phenylethanamine
CID 174426919
N-[2-(dimethylamino)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 11960750
2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 62399032
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol?
The IUPAC name of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol (CID 69443916) is 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol.
What is the SMILES notation for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol?
The canonical SMILES for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol is CN(C)CCc1ccc(O)cc1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol?
The InChIKey is SCQSHGZJNKTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C6H8O8/c1-11(2)8-7-9-3-5-10(12)6-4-9;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3-6,12H,7-8H2,1-2H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13).
What are the key properties of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol?
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol has a molecular weight of 373.36 g/mol, XLogP of -0.78, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;4-[2-(dimethylamino)ethyl]phenol is sourced from PubChem (CID 69443916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).