pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate

C12H35N7O10 — CID 18790990

IUPACpentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
SMILESCC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H16N2O8.C2H4O2.5H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);5*1H3
InChIKeyZWVIDINQLUDZLV-UHFFFAOYSA-N
MW437.45 g/mol
LogP-6.77
Rot. Bonds11

About pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate

pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate (PubChem CID 18790990) has the molecular formula C12H35N7O10 and a molecular weight of 437.45 g/mol. Its IUPAC name is pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate.

Molecular Properties

Compound Namepentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
PubChem CID18790990
Molecular FormulaC12H35N7O10
Molecular Weight437.45 g/mol
Exact Mass437.24
IUPAC Namepentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
SMILESCC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H16N2O8.C2H4O2.5H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);5*1H3
InChIKeyZWVIDINQLUDZLV-UHFFFAOYSA-N
XLogP-6.77
TPSA389.63 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 5-6.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate 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

triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172642988
tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172825795
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632

Frequently Asked Questions

What is the IUPAC name of pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate?
The IUPAC name of pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate (CID 18790990) is pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate.
What is the SMILES notation for pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate?
The canonical SMILES for pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate is CC(=O)[O-].O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate?
The InChIKey is ZWVIDINQLUDZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H4O2.5H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);5*1H3.
What are the key properties of pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate?
pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate has a molecular weight of 437.45 g/mol, XLogP of -6.77, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate is sourced from PubChem (CID 18790990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).