C-Alkaloid G

C₄₀H₄₄N₄O+2 — CID 6391813

About C-Alkaloid G

C-Alkaloid G (PubChem CID 6391813) has the molecular formula C₄₀H₄₄N₄O+2 and a molecular weight of 596.82 g/mol. Its IUPAC name is (30E,38Z)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene.

Molecular Properties

• Compound Name: C-Alkaloid G
• PubChem CID: 6391813
• Molecular Formula: C₄₀H₄₄N₄O+2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.35
• IUPAC Name: (30E,38Z)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
• SMILES: C/C=C1\C[N+]2(C)CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(C)C/C7=C/C)c7ccccc7N7C=C(C1CC32)C54OC679
• InChI: InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6+
• InChIKey: DWELRYDMYVJVSL-NOSIZSRCSA-N
• XLogP: 6.10
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of C-Alkaloid G?

The IUPAC name of C-Alkaloid G (CID 6391813) is (30E,38Z)-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.213,16.18,12.01,9.02,7.09,28.011,19.011,26.015,19.020,25.032,35]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene.

What is the SMILES notation for C-Alkaloid G?

The canonical SMILES for C-Alkaloid G is C/C=C1\C[N+]2(C)CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(C)C/C7=C/C)c7ccccc7N7C=C(C1CC32)C54OC679.

What is the InChIKey of C-Alkaloid G?

The InChIKey is DWELRYDMYVJVSL-NOSIZSRCSA-N. The full InChI is InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6+.

What are the key properties of C-Alkaloid G?

C-Alkaloid G has a molecular weight of 596.82 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for C-Alkaloid G is sourced from PubChem (CID 6391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6391813 — identifiers, structure, computed properties (public domain)

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