disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide

C47H50N2Na2O12S2 — CID 159601052

About disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide

disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide (PubChem CID 159601052) has the molecular formula C47H50N2Na2O12S2 and a molecular weight of 945.03 g/mol. Its IUPAC name is disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide
• PubChem CID: 159601052
• Molecular Formula: C47H50N2Na2O12S2
• Molecular Weight: 945.03 g/mol
• Exact Mass: 944.26
• IUPAC Name: disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide
• SMILES: CCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C)cc3)C[C@H]1[CH-]C2.CCOc1cc2c(cc1C)C(=O)N1C=C(c3ccc(OC)cc3)C[C@H]1C(S(=O)(=O)[O-])C2.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C24H26NO3.C23H25NO6S.2Na.O3S/c1-4-11-28-23-13-18-9-10-20-12-19(17-7-5-16(2)6-8-17)15-25(20)24(26)21(18)14-22(23)27-3;1-4-30-21-11-16-12-22(31(26,27)28)20-10-17(15-5-7-18(29-3)8-6-15)13-24(20)23(25)19(16)9-14(21)2;;;1-4(2)3/h5-8,10,13-15,20H,4,9,11-12H2,1-3H3;5-9,11,13,20,22H,4,10,12H2,1-3H3,(H,26,27,28);;;/q-1;;2*+1;/p-1/t20-;20-,22?;;;/m10.../s1
• InChIKey: VJCDROHXYMJLFZ-UQLMVZFFSA-M
• XLogP: 0.94
• TPSA: 185.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.03
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide?

The IUPAC name of disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide (CID 159601052) is disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide.

What is the SMILES notation for disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide?

The canonical SMILES for disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide is CCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C)cc3)C[C@H]1[CH-]C2.CCOc1cc2c(cc1C)C(=O)N1C=C(c3ccc(OC)cc3)C[C@H]1C(S(=O)(=O)[O-])C2.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide?

The InChIKey is VJCDROHXYMJLFZ-UQLMVZFFSA-M. The full InChI is InChI=1S/C24H26NO3.C23H25NO6S.2Na.O3S/c1-4-11-28-23-13-18-9-10-20-12-19(17-7-5-16(2)6-8-17)15-25(20)24(26)21(18)14-22(23)27-3;1-4-30-21-11-16-12-22(31(26,27)28)20-10-17(15-5-7-18(29-3)8-6-15)13-24(20)23(25)19(16)9-14(21)2;;;1-4(2)3/h5-8,10,13-15,20H,4,9,11-12H2,1-3H3;5-9,11,13,20,22H,4,10,12H2,1-3H3,(H,26,27,28);;;/q-1;;2*+1;/p-1/t20-;20-,22?;;;/m10.../s1.

What are the key properties of disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide?

disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide has a molecular weight of 945.03 g/mol, XLogP of 0.94, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6aS)-3-ethoxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonate;(6aR)-2-methoxy-8-(4-methylphenyl)-3-propoxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;sulfur trioxide is sourced from PubChem (CID 159601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).