triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)

C18H33N3O21 — CID 160721493

IUPACtriazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)
SMILESO=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C6H8O7.3H3N/c3*7-4(8)1-2-6(11)13-12-3-5(9)10;;;/h3*1-3H2,(H,7,8)(H,9,10);3*1H3
InChIKeyRTDXLJKTQANFTA-UHFFFAOYSA-N
MW627.46 g/mol
LogP-4.64
Rot. Bonds18

About triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)

triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate) (PubChem CID 160721493) has the molecular formula C18H33N3O21 and a molecular weight of 627.46 g/mol. Its IUPAC name is triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate).

Molecular Properties

Compound Nametriazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)
PubChem CID160721493
Molecular FormulaC18H33N3O21
Molecular Weight627.46 g/mol
Exact Mass627.16
IUPAC Nametriazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)
SMILESO=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C6H8O7.3H3N/c3*7-4(8)1-2-6(11)13-12-3-5(9)10;;;/h3*1-3H2,(H,7,8)(H,9,10);3*1H3
InChIKeyRTDXLJKTQANFTA-UHFFFAOYSA-N
XLogP-4.64
TPSA448.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.46
LogP ≤ 5-4.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(2-carboxyethylperoxy)-4-oxobutanoate
CID 88775673
potassium 4-(carboxymethoxy)-4-oxobutanoate
CID 88795342
azanium;lithium;butanedioate
CID 18352245
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
4-methoxy-4-oxobutanoate
CID 6930703
bis(butanedioate);osmium(4+)
CID 159559487
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
2-(carboxymethylperoxy)acetic acid;ethene
CID 118878426
sodium 6-carboxyperoxy-6-oxohexanoate
CID 139916602
diazanium;hexanedioate;hexanedioic acid
CID 159515789
copper;zinc;bis(butanedioate)
CID 159835693

Frequently Asked Questions

What is the IUPAC name of triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)?
The IUPAC name of triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate) (CID 160721493) is triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate).
What is the SMILES notation for triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)?
The canonical SMILES for triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate) is O=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.O=C([O-])CCC(=O)OOCC(=O)O.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)?
The InChIKey is RTDXLJKTQANFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.3H3N/c3*7-4(8)1-2-6(11)13-12-3-5(9)10;;;/h3*1-3H2,(H,7,8)(H,9,10);3*1H3.
What are the key properties of triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate)?
triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate) has a molecular weight of 627.46 g/mol, XLogP of -4.64, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;tris(4-(carboxymethylperoxy)-4-oxobutanoate) is sourced from PubChem (CID 160721493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).