bis(amino(diaminomethylidene)azanium);butanedioate

C6H18N8O4 — CID 166542017

IUPACbis(amino(diaminomethylidene)azanium);butanedioate
SMILESN[NH+]=C(N)N.N[NH+]=C(N)N.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C4H6O4.2CH6N4/c5-3(6)1-2-4(7)8;2*2-1(3)5-4/h1-2H2,(H,5,6)(H,7,8);2*4H2,(H4,2,3,5)
InChIKeyPASPCKCDLGRXEL-UHFFFAOYSA-N
MW266.26 g/mol
LogP-10.31
Rot. Bonds3

About bis(amino(diaminomethylidene)azanium);butanedioate

bis(amino(diaminomethylidene)azanium);butanedioate (PubChem CID 166542017) has the molecular formula C6H18N8O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is bis(amino(diaminomethylidene)azanium);butanedioate.

Molecular Properties

Compound Namebis(amino(diaminomethylidene)azanium);butanedioate
PubChem CID166542017
Molecular FormulaC6H18N8O4
Molecular Weight266.26 g/mol
Exact Mass266.15
IUPAC Namebis(amino(diaminomethylidene)azanium);butanedioate
SMILESN[NH+]=C(N)N.N[NH+]=C(N)N.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C4H6O4.2CH6N4/c5-3(6)1-2-4(7)8;2*2-1(3)5-4/h1-2H2,(H,5,6)(H,7,8);2*4H2,(H4,2,3,5)
InChIKeyPASPCKCDLGRXEL-UHFFFAOYSA-N
XLogP-10.31
TPSA264.32 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.26
LogP ≤ 5-10.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino(diaminomethylidene)azanium acetate
CID 23463354
bis(butanedioate);osmium(4+)
CID 159559487
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
butanedioate;propanedioate
CID 18423363
amino(diaminomethylidene)azanium sulfate
CID 162367805
disodium bis(8-amino-8-oxooctanoate)
CID 158637800
strontium 2-oxopentanedioate
CID 11276308
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
zinc 2-oxopentanedioate
CID 10236089

Frequently Asked Questions

What is the IUPAC name of bis(amino(diaminomethylidene)azanium);butanedioate?
The IUPAC name of bis(amino(diaminomethylidene)azanium);butanedioate (CID 166542017) is bis(amino(diaminomethylidene)azanium);butanedioate.
What is the SMILES notation for bis(amino(diaminomethylidene)azanium);butanedioate?
The canonical SMILES for bis(amino(diaminomethylidene)azanium);butanedioate is N[NH+]=C(N)N.N[NH+]=C(N)N.O=C([O-])CCC(=O)[O-].
What is the InChIKey of bis(amino(diaminomethylidene)azanium);butanedioate?
The InChIKey is PASPCKCDLGRXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.2CH6N4/c5-3(6)1-2-4(7)8;2*2-1(3)5-4/h1-2H2,(H,5,6)(H,7,8);2*4H2,(H4,2,3,5).
What are the key properties of bis(amino(diaminomethylidene)azanium);butanedioate?
bis(amino(diaminomethylidene)azanium);butanedioate has a molecular weight of 266.26 g/mol, XLogP of -10.31, 3 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(amino(diaminomethylidene)azanium);butanedioate is sourced from PubChem (CID 166542017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).