2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile

C33H48Br2N11O4P — CID 172974100

About 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile

2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile (PubChem CID 172974100) has the molecular formula C33H48Br2N11O4P and a molecular weight of 853.60 g/mol. Its IUPAC name is 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

• Compound Name: 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile
• PubChem CID: 172974100
• Molecular Formula: C33H48Br2N11O4P
• Molecular Weight: 853.60 g/mol
• Exact Mass: 851.20
• IUPAC Name: 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile
• SMILES: BrC/C=C/CBr.C.N#Cc1cccc2c1CCC2=O.NN=C(N)N.[H]/N=C(\N)c1cccc2c1CC(C/C=C/CP(=O)(O)OCC)/C2=N\N=C(N)N
• InChI: InChI=1S/C17H25N6O3P.C10H7NO.C4H6Br2.CH6N4.CH4/c1-2-26-27(24,25)9-4-3-6-11-10-14-12(15(11)22-23-17(20)21)7-5-8-13(14)16(18)19;11-6-7-2-1-3-9-8(7)4-5-10(9)12;5-3-1-2-4-6;2-1(3)5-4;/h3-5,7-8,11H,2,6,9-10H2,1H3,(H3,18,19)(H,24,25)(H4,20,21,23);1-3H,4-5H2;1-2H,3-4H2;4H2,(H4,2,3,5);1H4/b4-3+,22-15+;;2-1+
• InChIKey: RHQBCTMTGGKUOX-OUVDZKAOSA-N
• XLogP: 4.08
• TPSA: 304.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile?

The IUPAC name of 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile (CID 172974100) is 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile.

What is the SMILES notation for 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile?

The canonical SMILES for 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile is BrC/C=C/CBr.C.N#Cc1cccc2c1CCC2=O.NN=C(N)N.[H]/N=C(\N)c1cccc2c1CC(C/C=C/CP(=O)(O)OCC)/C2=N\N=C(N)N.

What is the InChIKey of 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile?

The InChIKey is RHQBCTMTGGKUOX-OUVDZKAOSA-N. The full InChI is InChI=1S/C17H25N6O3P.C10H7NO.C4H6Br2.CH6N4.CH4/c1-2-26-27(24,25)9-4-3-6-11-10-14-12(15(11)22-23-17(20)21)7-5-8-13(14)16(18)19;11-6-7-2-1-3-9-8(7)4-5-10(9)12;5-3-1-2-4-6;2-1(3)5-4;/h3-5,7-8,11H,2,6,9-10H2,1H3,(H3,18,19)(H,24,25)(H4,20,21,23);1-3H,4-5H2;1-2H,3-4H2;4H2,(H4,2,3,5);1H4/b4-3+,22-15+;;2-1+;;.

What are the key properties of 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile?

2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile has a molecular weight of 853.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoguanidine;[(E)-4-[(3E)-7-carbamimidoyl-3-(diaminomethylidenehydrazinylidene)-1,2-dihydroinden-2-yl]but-2-enyl]-ethoxyphosphinic acid;(E)-1,4-dibromobut-2-ene;methane;1-oxo-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 172974100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).