bis(1,2-dicarboxyethyl)-iminoazanium

C8H11N2O8+ — CID 91166436

IUPACbis(1,2-dicarboxyethyl)-iminoazanium
SMILES[H]N=[N+](C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O8/c9-10(3(7(15)16)1-5(11)12)4(8(17)18)2-6(13)14/h3-4,9H,1-2H2,(H3-,11,12,13,14,15,16,17,18)/p+1
InChIKeyFSELEXOQBSXRSM-UHFFFAOYSA-O
MW263.18 g/mol
LogP-1.11
Rot. Bonds8

About bis(1,2-dicarboxyethyl)-iminoazanium

bis(1,2-dicarboxyethyl)-iminoazanium (PubChem CID 91166436) has the molecular formula C8H11N2O8+ and a molecular weight of 263.18 g/mol. Its IUPAC name is bis(1,2-dicarboxyethyl)-iminoazanium.

Molecular Properties

Compound Namebis(1,2-dicarboxyethyl)-iminoazanium
PubChem CID91166436
Molecular FormulaC8H11N2O8+
Molecular Weight263.18 g/mol
Exact Mass263.05
IUPAC Namebis(1,2-dicarboxyethyl)-iminoazanium
SMILES[H]N=[N+](C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O8/c9-10(3(7(15)16)1-5(11)12)4(8(17)18)2-6(13)14/h3-4,9H,1-2H2,(H3-,11,12,13,14,15,16,17,18)/p+1
InChIKeyFSELEXOQBSXRSM-UHFFFAOYSA-O
XLogP-1.11
TPSA176.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-dicarboxyethyl)azaniumylideneazanide
CID 87575756
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
(2R)-2-bromobutanedioic acid
CID 6995506
CID 59102127
CID 59102127
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
2-(2-chloro-2-oxoethyl)butanedioic acid
CID 19364489
2-hydroxybutanedioic acid;iron
CID 174146167
cobalt;2-hydroxybutanedioic acid
CID 87544145
3-bromo-3-fluoropropanoic acid
CID 10986714
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
3-amino-3-bromopropanoic acid
CID 88756244

Frequently Asked Questions

What is the IUPAC name of bis(1,2-dicarboxyethyl)-iminoazanium?
The IUPAC name of bis(1,2-dicarboxyethyl)-iminoazanium (CID 91166436) is bis(1,2-dicarboxyethyl)-iminoazanium.
What is the SMILES notation for bis(1,2-dicarboxyethyl)-iminoazanium?
The canonical SMILES for bis(1,2-dicarboxyethyl)-iminoazanium is [H]N=[N+](C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of bis(1,2-dicarboxyethyl)-iminoazanium?
The InChIKey is FSELEXOQBSXRSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O8/c9-10(3(7(15)16)1-5(11)12)4(8(17)18)2-6(13)14/h3-4,9H,1-2H2,(H3-,11,12,13,14,15,16,17,18)/p+1.
What are the key properties of bis(1,2-dicarboxyethyl)-iminoazanium?
bis(1,2-dicarboxyethyl)-iminoazanium has a molecular weight of 263.18 g/mol, XLogP of -1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dicarboxyethyl)-iminoazanium is sourced from PubChem (CID 91166436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).