2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate

C34H55N11O5 — CID 162114281

IUPAC2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate
SMILESC.CC.CC.Cc1cc(N)ccc1N.N.NC1=N/C(=N\c2ccc(N)cc2)C(Nc2ccc(N)cc2)=CC1=O.Nc1ncccc1O.O.OO
InChIInChI=1S/C17H16N6O.C7H10N2.C5H6N2O.2C2H6.CH4.H3N.H2O2.H2O/c18-10-1-5-12(6-2-10)21-14-9-15(24)16(20)23-17(14)22-13-7-3-11(19)4-8-13;1-5-4-6(8)2-3-7(5)9;6-5-4(8)2-1-3-7-5;2*1-2;;;1-2;/h1-9,21H,18-19H2,(H2,20,22,23);2-4H,8-9H2,1H3;1-3,8H,(H2,6,7);2*1-2H3;1H4;1H3;1-2H;1H2
InChIKeyBJAOOPOPYYLFAC-UHFFFAOYSA-N
MW697.89 g/mol
LogP5.39
Rot. Bonds3

About 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate

2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate (PubChem CID 162114281) has the molecular formula C34H55N11O5 and a molecular weight of 697.89 g/mol. Its IUPAC name is 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate.

Molecular Properties

Compound Name2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate
PubChem CID162114281
Molecular FormulaC34H55N11O5
Molecular Weight697.89 g/mol
Exact Mass697.44
IUPAC Name2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate
SMILESC.CC.CC.Cc1cc(N)ccc1N.N.NC1=N/C(=N\c2ccc(N)cc2)C(Nc2ccc(N)cc2)=CC1=O.Nc1ncccc1O.O.OO
InChIInChI=1S/C17H16N6O.C7H10N2.C5H6N2O.2C2H6.CH4.H3N.H2O2.H2O/c18-10-1-5-12(6-2-10)21-14-9-15(24)16(20)23-17(14)22-13-7-3-11(19)4-8-13;1-5-4-6(8)2-3-7(5)9;6-5-4(8)2-1-3-7-5;2*1-2;;;1-2;/h1-9,21H,18-19H2,(H2,20,22,23);2-4H,8-9H2,1H3;1-3,8H,(H2,6,7);2*1-2H3;1H4;1H3;1-2H;1H2
InChIKeyBJAOOPOPYYLFAC-UHFFFAOYSA-N
XLogP5.39
TPSA350.02 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 55.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate?
The IUPAC name of 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate (CID 162114281) is 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate.
What is the SMILES notation for 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate?
The canonical SMILES for 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate is C.CC.CC.Cc1cc(N)ccc1N.N.NC1=N/C(=N\c2ccc(N)cc2)C(Nc2ccc(N)cc2)=CC1=O.Nc1ncccc1O.O.OO.
What is the InChIKey of 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate?
The InChIKey is BJAOOPOPYYLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O.C7H10N2.C5H6N2O.2C2H6.CH4.H3N.H2O2.H2O/c18-10-1-5-12(6-2-10)21-14-9-15(24)16(20)23-17(14)22-13-7-3-11(19)4-8-13;1-5-4-6(8)2-3-7(5)9;6-5-4(8)2-1-3-7-5;2*1-2;;;1-2;/h1-9,21H,18-19H2,(H2,20,22,23);2-4H,8-9H2,1H3;1-3,8H,(H2,6,7);2*1-2H3;1H4;1H3;1-2H;1H2.
What are the key properties of 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate?
2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate has a molecular weight of 697.89 g/mol, XLogP of 5.39, 3 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate is sourced from PubChem (CID 162114281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).