bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate

C18H24N8O10 — CID 139178817

IUPACbis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(=O)[O-])c1
InChIInChI=1S/C16H10N2O8.2CH5N3.2H2O/c19-13(20)7-1-8(14(21)22)4-11(3-7)17-18-12-5-9(15(23)24)2-10(6-12)16(25)26;2*2-1(3)4;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*(H5,2,3,4);2*1H2/b18-17+;;;;
InChIKeyNGMUVDJCTZCQJD-MJCKVQKWSA-N
MW512.44 g/mol
LogP-7.39
Rot. Bonds6

About bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate

bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate (PubChem CID 139178817) has the molecular formula C18H24N8O10 and a molecular weight of 512.44 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
PubChem CID139178817
Molecular FormulaC18H24N8O10
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Namebis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(=O)[O-])c1
InChIInChI=1S/C16H10N2O8.2CH5N3.2H2O/c19-13(20)7-1-8(14(21)22)4-11(3-7)17-18-12-5-9(15(23)24)2-10(6-12)16(25)26;2*2-1(3)4;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*(H5,2,3,4);2*1H2/b18-17+;;;;
InChIKeyNGMUVDJCTZCQJD-MJCKVQKWSA-N
XLogP-7.39
TPSA397.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 5-7.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate?
The IUPAC name of bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate (CID 139178817) is bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate.
What is the SMILES notation for bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate?
The canonical SMILES for bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate is NC(N)=[NH2+].NC(N)=[NH2+].O.O.O=C([O-])c1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc(C(=O)[O-])c1.
What is the InChIKey of bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate?
The InChIKey is NGMUVDJCTZCQJD-MJCKVQKWSA-N. The full InChI is InChI=1S/C16H10N2O8.2CH5N3.2H2O/c19-13(20)7-1-8(14(21)22)4-11(3-7)17-18-12-5-9(15(23)24)2-10(6-12)16(25)26;2*2-1(3)4;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*(H5,2,3,4);2*1H2/b18-17+;;;;.
What are the key properties of bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate?
bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate has a molecular weight of 512.44 g/mol, XLogP of -7.39, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate is sourced from PubChem (CID 139178817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).