tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid

C22H52BN5O20 — CID 173336460

IUPACtris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid
SMILESNC(CO)(CO)CO.NC(CO)(CO)CO.NC(CO)(CO)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OB(O)O
InChIInChI=1S/C10H16N2O8.3C4H11NO3.BH3O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*5-4(1-6,2-7)3-8;2-1(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*6-8H,1-3,5H2;2-4H
InChIKeyRDCPRLZXTUMQIA-UHFFFAOYSA-N
MW717.48 g/mol
LogP-11.14
Rot. Bonds20

About tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid

tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid (PubChem CID 173336460) has the molecular formula C22H52BN5O20 and a molecular weight of 717.48 g/mol. Its IUPAC name is tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid.

Molecular Properties

Compound Nametris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid
PubChem CID173336460
Molecular FormulaC22H52BN5O20
Molecular Weight717.48 g/mol
Exact Mass717.33
IUPAC Nametris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid
SMILESNC(CO)(CO)CO.NC(CO)(CO)CO.NC(CO)(CO)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OB(O)O
InChIInChI=1S/C10H16N2O8.3C4H11NO3.BH3O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*5-4(1-6,2-7)3-8;2-1(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*6-8H,1-3,5H2;2-4H
InChIKeyRDCPRLZXTUMQIA-UHFFFAOYSA-N
XLogP-11.14
TPSA476.50 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.48
LogP ≤ 5-11.14
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbamic acid
CID 146494251
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbonic acid
CID 173083279
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126

Frequently Asked Questions

What is the IUPAC name of tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid?
The IUPAC name of tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid (CID 173336460) is tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid.
What is the SMILES notation for tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid?
The canonical SMILES for tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid is NC(CO)(CO)CO.NC(CO)(CO)CO.NC(CO)(CO)CO.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.OB(O)O.
What is the InChIKey of tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid?
The InChIKey is RDCPRLZXTUMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.3C4H11NO3.BH3O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;3*5-4(1-6,2-7)3-8;2-1(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3*6-8H,1-3,5H2;2-4H.
What are the key properties of tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid?
tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid has a molecular weight of 717.48 g/mol, XLogP of -11.14, 20 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-amino-2-(hydroxymethyl)propane-1,3-diol);2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;boric acid is sourced from PubChem (CID 173336460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).