6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate

C23H26ClN2O8+ — CID 54610142

IUPAC6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate
SMILESC[N+]12CCC34C5=CC(=O)C(=O)C=C5[N+]5(C)C(=O)CC6OCC=C(C1)C(CC32)C6C45.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H26N2O4.ClHO4/c1-24-5-4-23-14-8-16(26)17(27)9-15(14)25(2)20(28)10-18-21(22(23)25)13(7-19(23)24)12(11-24)3-6-29-18;2-1(3,4)5/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyHWTBXJYATVVEIU-UHFFFAOYSA-M
MW493.92 g/mol
LogP-3.87
Rot. Bonds

About 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate

6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate (PubChem CID 54610142) has the molecular formula C23H26ClN2O8+ and a molecular weight of 493.92 g/mol. Its IUPAC name is 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate.

Molecular Properties

Compound Name6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate
PubChem CID54610142
Molecular FormulaC23H26ClN2O8+
Molecular Weight493.92 g/mol
Exact Mass493.14
IUPAC Name6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate
SMILESC[N+]12CCC34C5=CC(=O)C(=O)C=C5[N+]5(C)C(=O)CC6OCC=C(C1)C(CC32)C6C45.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H26N2O4.ClHO4/c1-24-5-4-23-14-8-16(26)17(27)9-15(14)25(2)20(28)10-18-21(22(23)25)13(7-19(23)24)12(11-24)3-6-29-18;2-1(3,4)5/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyHWTBXJYATVVEIU-UHFFFAOYSA-M
XLogP-3.87
TPSA152.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 5-3.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate?
The IUPAC name of 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate (CID 54610142) is 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate.
What is the SMILES notation for 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate?
The canonical SMILES for 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate is C[N+]12CCC34C5=CC(=O)C(=O)C=C5[N+]5(C)C(=O)CC6OCC=C(C1)C(CC32)C6C45.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate?
The InChIKey is HWTBXJYATVVEIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O4.ClHO4/c1-24-5-4-23-14-8-16(26)17(27)9-15(14)25(2)20(28)10-18-21(22(23)25)13(7-19(23)24)12(11-24)3-6-29-18;2-1(3,4)5/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H,2,3,4,5)/q+2;/p-1.
What are the key properties of 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate?
6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate has a molecular weight of 493.92 g/mol, XLogP of -3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dimethyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-10,11,14-trione perchlorate is sourced from PubChem (CID 54610142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).