bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate

C15H25N3O12 — CID 90094298

IUPACbis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate
SMILESO=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=C[O-]
InChIInChI=1S/C14H23N3O10.CH2O2/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2-1-3/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H,(H,2,3)
InChIKeyOWPYWAUIWCTNHV-UHFFFAOYSA-N
MW439.37 g/mol
LogP-5.74
Rot. Bonds16

About bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate

bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate (PubChem CID 90094298) has the molecular formula C15H25N3O12 and a molecular weight of 439.37 g/mol. Its IUPAC name is bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate.

Molecular Properties

Compound Namebis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate
PubChem CID90094298
Molecular FormulaC15H25N3O12
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC Namebis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate
SMILESO=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=C[O-]
InChIInChI=1S/C14H23N3O10.CH2O2/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2-1-3/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H,(H,2,3)
InChIKeyOWPYWAUIWCTNHV-UHFFFAOYSA-N
XLogP-5.74
TPSA237.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 5-5.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)azanium bromide
CID 90095080
tris(carboxymethyl)azanium formate
CID 140687997
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
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)azaniumyl]acetate
CID 25201827
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
Ca-DTPA
CID 86735184

Frequently Asked Questions

What is the IUPAC name of bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate?
The IUPAC name of bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate (CID 90094298) is bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate.
What is the SMILES notation for bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate?
The canonical SMILES for bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate is O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=C[O-].
What is the InChIKey of bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate?
The InChIKey is OWPYWAUIWCTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10.CH2O2/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2-1-3/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H,(H,2,3).
What are the key properties of bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate?
bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate has a molecular weight of 439.37 g/mol, XLogP of -5.74, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)azanium formate is sourced from PubChem (CID 90094298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).