sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate

C17H21N2NaO10 — CID 174836558

IUPACsodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H16N2O8.C7H6O2.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-7(9)6-4-2-1-3-5-6;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyIFJUIEDYNCCCLU-UHFFFAOYSA-M
MW436.35 g/mol
LogP-5.02
Rot. Bonds12

About sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate

sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate (PubChem CID 174836558) has the molecular formula C17H21N2NaO10 and a molecular weight of 436.35 g/mol. Its IUPAC name is sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate.

Molecular Properties

Compound Namesodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate
PubChem CID174836558
Molecular FormulaC17H21N2NaO10
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Namesodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H16N2O8.C7H6O2.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-7(9)6-4-2-1-3-5-6;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyIFJUIEDYNCCCLU-UHFFFAOYSA-M
XLogP-5.02
TPSA195.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 5-5.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

copper;2-(dimethylamino)acetic acid;dibenzoate
CID 174914770
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
disodium;ethane-1,2-diol;dibenzoate
CID 174948122
sodium;formaldehyde;benzoate
CID 159976581
azanium benzoate
CID 15830
barium(2+) benzoate
CID 22608800
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
cerium(3+) tribenzoate
CID 6452877
platinum(4+) tetrabenzoate
CID 173022810

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate?
The IUPAC name of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate (CID 174836558) is sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate.
What is the SMILES notation for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate?
The canonical SMILES for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate?
The InChIKey is IFJUIEDYNCCCLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O8.C7H6O2.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-7(9)6-4-2-1-3-5-6;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate?
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate has a molecular weight of 436.35 g/mol, XLogP of -5.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;benzoate is sourced from PubChem (CID 174836558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).