2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine

C18H22N2O7 — CID 174670333

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
SMILESNCCNc1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14N2.C6H8O7/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,14H,8-9,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySVKDPWSKUCCIDI-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.96
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine (PubChem CID 174670333) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
PubChem CID174670333
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine
SMILESNCCNc1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14N2.C6H8O7/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,14H,8-9,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySVKDPWSKUCCIDI-UHFFFAOYSA-N
XLogP0.96
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N'-naphthalen-1-ylethane-1,2-diamine;bis(nitric acid)
CID 158525985
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
2,2-dimethyl-3-(naphthalen-1-ylamino)propanoic acid
CID 79629217
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
4-aminobenzenesulfonic acid;N'-naphthalen-1-ylethane-1,2-diamine;hydrochloride
CID 175085232
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159235407
acetic acid;2-(2-aminoethylamino)phenol
CID 162322741
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
2-methyl-1-(naphthalen-1-ylamino)propan-2-ol
CID 60884850
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
2-(naphthalen-1-ylamino)ethanesulfonamide
CID 114384703

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine (CID 174670333) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine is NCCNc1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine?
The InChIKey is SVKDPWSKUCCIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C6H8O7/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,14H,8-9,13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 378.38 g/mol, XLogP of 0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N'-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 174670333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).