sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate

C30H39N2NaO4S2 — CID 71458904

About sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate

sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate (PubChem CID 71458904) has the molecular formula C30H39N2NaO4S2 and a molecular weight of 578.78 g/mol. Its IUPAC name is sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate.

Molecular Properties

• Compound Name: sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
• PubChem CID: 71458904
• Molecular Formula: C30H39N2NaO4S2
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.22
• IUPAC Name: sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
• SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)[S-].[Na+]
• InChI: InChI=1S/C30H40N2O4S2.Na/c1-6-18-17-31-9-7-19-13-26(33-2)28(35-4)15-22(19)24(31)11-21(18)12-25-23-16-29(36-5)27(34-3)14-20(23)8-10-32(25)30(37)38;/h13-16,18,21,24-25H,6-12,17H2,1-5H3,(H,37,38);/q;+1/p-1/t18-,21+,24-,25+;/m0./s1
• InChIKey: BFSUQRXCGZLFGC-CHHHCJMRSA-M
• XLogP: 2.49
• TPSA: 43.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?

The IUPAC name of sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate (CID 71458904) is sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate.

What is the SMILES notation for sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?

The canonical SMILES for sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)[S-].[Na+].

What is the InChIKey of sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?

The InChIKey is BFSUQRXCGZLFGC-CHHHCJMRSA-M. The full InChI is InChI=1S/C30H40N2O4S2.Na/c1-6-18-17-31-9-7-19-13-26(33-2)28(35-4)15-22(19)24(31)11-21(18)12-25-23-16-29(36-5)27(34-3)14-20(23)8-10-32(25)30(37)38;/h13-16,18,21,24-25H,6-12,17H2,1-5H3,(H,37,38);/q;+1/p-1/t18-,21+,24-,25+;/m0./s1.

What are the key properties of sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?

sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate has a molecular weight of 578.78 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate is sourced from PubChem (CID 71458904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).