[(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate

C34H34N4O6S2 — CID 102034062

About [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate

[(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 102034062) has the molecular formula C34H34N4O6S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate
• PubChem CID: 102034062
• Molecular Formula: C34H34N4O6S2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.19
• IUPAC Name: [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate
• SMILES: CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4n(c3=O)C[C@@H]3C[C@H]4N(S(=O)(=O)c4cccc5c(N(C)C)cccc45)C3)cccc12
• InChI: InChI=1S/C34H34N4O6S2/c1-35(2)27-13-5-11-25-23(27)9-7-15-32(25)45(40,41)38-21-22-19-30(38)29-17-18-31(34(39)37(29)20-22)44-46(42,43)33-16-8-10-24-26(33)12-6-14-28(24)36(3)4/h5-18,22,30H,19-21H2,1-4H3/t22-,30+/m0/s1
• InChIKey: GZEXEVZYCBMACW-SMSORMJASA-N
• XLogP: 4.82
• TPSA: 109.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The IUPAC name of [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 102034062) is [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate.

What is the SMILES notation for [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The canonical SMILES for [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc4n(c3=O)C[C@@H]3C[C@H]4N(S(=O)(=O)c4cccc5c(N(C)C)cccc45)C3)cccc12.

What is the InChIKey of [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The InChIKey is GZEXEVZYCBMACW-SMSORMJASA-N. The full InChI is InChI=1S/C34H34N4O6S2/c1-35(2)27-13-5-11-25-23(27)9-7-15-32(25)45(40,41)38-21-22-19-30(38)29-17-18-31(34(39)37(29)20-22)44-46(42,43)33-16-8-10-24-26(33)12-6-14-28(24)36(3)4/h5-18,22,30H,19-21H2,1-4H3/t22-,30+/m0/s1.

What are the key properties of [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

[(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 658.80 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 102034062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).