trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide

C88H114Br2I3N4Na3O16-2 — CID 161118503

About trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide

trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide (PubChem CID 161118503) has the molecular formula C88H114Br2I3N4Na3O16-2 and a molecular weight of 2093.38 g/mol. Its IUPAC name is trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide.

Molecular Properties

• Compound Name: trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide
• PubChem CID: 161118503
• Molecular Formula: C88H114Br2I3N4Na3O16-2
• Molecular Weight: 2093.38 g/mol
• Exact Mass: 2090.34
• IUPAC Name: trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide
• SMILES: CI.C[N+]1(CC2CC2)CCC23c4c5ccc(CO)c4OC2C(=O)CCC3(O)C1C5.C[N+]1(CC2CC2)CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.O=C1CCC2(O)C3Cc4ccc(CO)c5c4C2(CCN3CC2CC2)C1O5.O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5.[Br-].[Br-].[CH3-].[CH3-].[CH3-].[I-].[I-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H28NO4.2C21H25NO4.C20H23NO4.CH3I.3CH3.2BrH.2HI.3Na/c1-23(11-13-2-3-13)9-8-21-18-14-4-5-15(12-24)19(18)27-20(21)16(25)6-7-22(21,26)17(23)10-14;1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;23-11-14-4-3-13-9-16-21(25)6-5-15(24)19-20(21,17(13)18(14)26-19)7-8-22(16)10-12-1-2-12;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2;;;;;;;;;;/h4-5,13,17,20,24,26H,2-3,6-12H2,1H3;4-5,12,16,19,25H,2-3,6-11H2,1H3;3-4,12,16,19,23,25H,1-2,5-11H2;3-4,11,15,18,22,24H,1-2,5-10H2;1H3;3*1H3;4*1H;;;/q+1;;;;;3*-1;;;;;3*+1/p-3
• InChIKey: HPWUOJHDMKYPNT-UHFFFAOYSA-K
• XLogP: -12.61
• TPSA: 273.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.38
LogP ≤ 5	-12.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide?

The IUPAC name of trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide (CID 161118503) is trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide.

What is the SMILES notation for trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide?

The canonical SMILES for trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide is CI.C[N+]1(CC2CC2)CCC23c4c5ccc(CO)c4OC2C(=O)CCC3(O)C1C5.C[N+]1(CC2CC2)CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.O=C1CCC2(O)C3Cc4ccc(CO)c5c4C2(CCN3CC2CC2)C1O5.O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5.[Br-].[Br-].[CH3-].[CH3-].[CH3-].[I-].[I-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide?

The InChIKey is HPWUOJHDMKYPNT-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H28NO4.2C21H25NO4.C20H23NO4.CH3I.3CH3.2BrH.2HI.3Na/c1-23(11-13-2-3-13)9-8-21-18-14-4-5-15(12-24)19(18)27-20(21)16(25)6-7-22(21,26)17(23)10-14;1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;23-11-14-4-3-13-9-16-21(25)6-5-15(24)19-20(21,17(13)18(14)26-19)7-8-22(16)10-12-1-2-12;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2;;;;;;;;;;/h4-5,13,17,20,24,26H,2-3,6-12H2,1H3;4-5,12,16,19,25H,2-3,6-11H2,1H3;3-4,12,16,19,23,25H,1-2,5-11H2;3-4,11,15,18,22,24H,1-2,5-10H2;1H3;3*1H3;4*1H;;;/q+1;;;;;3*-1;;;;;3*+1/p-3.

What are the key properties of trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide?

trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide has a molecular weight of 2093.38 g/mol, XLogP of -12.61, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;carbanide;3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-(cyclopropylmethyl)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;iodomethane;dibromide;diiodide is sourced from PubChem (CID 161118503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).