2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid

C14H20N2O7 — CID 23422793

IUPAC2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid
SMILESO=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO
InChIInChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)
InChIKeyMACBYPVOAYKGKV-UHFFFAOYSA-N
MW328.32 g/mol
LogP-0.72
Rot. Bonds10

About 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid

2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid (PubChem CID 23422793) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid
PubChem CID23422793
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid
SMILESO=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO
InChIInChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)
InChIKeyMACBYPVOAYKGKV-UHFFFAOYSA-N
XLogP-0.72
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid (CID 23422793) is 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid is O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid?
The InChIKey is MACBYPVOAYKGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid?
2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid has a molecular weight of 328.32 g/mol, XLogP of -0.72, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-5-(2-hydroxyethylamino)terephthalic acid is sourced from PubChem (CID 23422793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).