6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide

C19H25N3O5S2 — CID 2055104

IUPAC6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCCCCNS(=O)(=O)c1cc(S(=O)(=O)NCCCC)c2cccc3c2c1NC3=O
InChIInChI=1S/C19H25N3O5S2/c1-3-5-10-20-28(24,25)15-12-16(29(26,27)21-11-6-4-2)18-17-13(15)8-7-9-14(17)19(23)22-18/h7-9,12,20-21H,3-6,10-11H2,1-2H3,(H,22,23)
InChIKeyMTKIMUSRLQRERS-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.56
Rot. Bonds10

About 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide

6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide (PubChem CID 2055104) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide.

Molecular Properties

Compound Name6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide
PubChem CID2055104
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Name6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCCCCNS(=O)(=O)c1cc(S(=O)(=O)NCCCC)c2cccc3c2c1NC3=O
InChIInChI=1S/C19H25N3O5S2/c1-3-5-10-20-28(24,25)15-12-16(29(26,27)21-11-6-4-2)18-17-13(15)8-7-9-14(17)19(23)22-18/h7-9,12,20-21H,3-6,10-11H2,1-2H3,(H,22,23)
InChIKeyMTKIMUSRLQRERS-UHFFFAOYSA-N
XLogP2.56
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide?
The IUPAC name of 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide (CID 2055104) is 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide.
What is the SMILES notation for 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide?
The canonical SMILES for 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide is CCCCNS(=O)(=O)c1cc(S(=O)(=O)NCCCC)c2cccc3c2c1NC3=O.
What is the InChIKey of 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide?
The InChIKey is MTKIMUSRLQRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-3-5-10-20-28(24,25)15-12-16(29(26,27)21-11-6-4-2)18-17-13(15)8-7-9-14(17)19(23)22-18/h7-9,12,20-21H,3-6,10-11H2,1-2H3,(H,22,23).
What are the key properties of 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide?
6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide has a molecular weight of 439.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,8-N-dibutyl-2-oxo-1H-benzo[cd]indole-6,8-disulfonamide is sourced from PubChem (CID 2055104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).