2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine

C31H28N8O2 — CID 161457494

IUPAC2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine
SMILESC.NN=C(N)N.Nc1nnc2c3ccccc3c3ccccc3c2n1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C15H10N4.C14H8O2.CH6N4.CH4/c16-15-17-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)18-19-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2-1(3)5-4;/h1-8H,(H2,16,17,19);1-8H;4H2,(H4,2,3,5);1H4
InChIKeyWBIUHBHHCIPIFT-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.42
Rot. Bonds

About 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine

2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine (PubChem CID 161457494) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine.

Molecular Properties

Compound Name2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine
PubChem CID161457494
Molecular FormulaC31H28N8O2
Molecular Weight544.62 g/mol
Exact Mass544.23
IUPAC Name2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine
SMILESC.NN=C(N)N.Nc1nnc2c3ccccc3c3ccccc3c2n1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C15H10N4.C14H8O2.CH6N4.CH4/c16-15-17-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)18-19-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2-1(3)5-4;/h1-8H,(H2,16,17,19);1-8H;4H2,(H4,2,3,5);1H4
InChIKeyWBIUHBHHCIPIFT-UHFFFAOYSA-N
XLogP4.42
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine?
The IUPAC name of 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine (CID 161457494) is 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine.
What is the SMILES notation for 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine?
The canonical SMILES for 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine is C.NN=C(N)N.Nc1nnc2c3ccccc3c3ccccc3c2n1.O=C1C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine?
The InChIKey is WBIUHBHHCIPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4.C14H8O2.CH6N4.CH4/c16-15-17-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)18-19-15;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2-1(3)5-4;/h1-8H,(H2,16,17,19);1-8H;4H2,(H4,2,3,5);1H4.
What are the key properties of 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine?
2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine has a molecular weight of 544.62 g/mol, XLogP of 4.42, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine is sourced from PubChem (CID 161457494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).