Einecs 302-923-7

C22H49N5O14 — CID 44151098

IUPAC2-aminoethanol;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol;2-(2-hydroxyethylamino)ethanol
SMILESC(CO)N.C(CO)NCCO.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(CO)N(CCO)CCO
InChIInChI=1S/C10H16N2O8.C6H15NO3.C4H11NO2.C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10;6-3-1-5-2-4-7;3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2;5-7H,1-4H2;4H,1-3H2
InChIKeyQNWGCVZSXSXKTO-UHFFFAOYSA-N
MW607.60 g/mol
LogP—
Rot. Bonds22

About Einecs 302-923-7

Einecs 302-923-7 (PubChem CID 44151098) has the molecular formula C22H49N5O14 and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-aminoethanol;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound NameEinecs 302-923-7
PubChem CID44151098
Molecular FormulaC22H49N5O14
Molecular Weight607.60 g/mol
Exact Mass607.33
IUPAC Name2-aminoethanol;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol;2-(2-hydroxyethylamino)ethanol
SMILESC(CO)N.C(CO)NCCO.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(CO)N(CCO)CCO
InChIInChI=1S/C10H16N2O8.C6H15NO3.C4H11NO2.C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10;6-3-1-5-2-4-7;3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2;5-7H,1-4H2;4H,1-3H2
InChIKeyQNWGCVZSXSXKTO-UHFFFAOYSA-N
XLogP—
TPSA318.00 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms41
Complexity410

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Einecs 302-923-7?
The IUPAC name of Einecs 302-923-7 (CID 44151098) is 2-aminoethanol;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for Einecs 302-923-7?
The canonical SMILES for Einecs 302-923-7 is C(CO)N.C(CO)NCCO.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(CO)N(CCO)CCO.
What is the InChIKey of Einecs 302-923-7?
The InChIKey is QNWGCVZSXSXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H15NO3.C4H11NO2.C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-4-1-7(2-5-9)3-6-10;6-3-1-5-2-4-7;3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8-10H,1-6H2;5-7H,1-4H2;4H,1-3H2.
What are the key properties of Einecs 302-923-7?
Einecs 302-923-7 has a molecular weight of 607.60 g/mol, XLogP of not available, 22 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for Einecs 302-923-7 is sourced from PubChem (CID 44151098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).