2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine

C31H40N2O3S — CID 87469783

IUPAC2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine
SMILESCCCCN(CCCC)c1cccc2ccccc12.CCCC[n+]1ccc2ccccc2c1S(=O)(=O)[O-]
InChIInChI=1S/C18H25N.C13H15NO3S/c1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-3-9-14-10-8-11-6-4-5-7-12(11)13(14)18(15,16)17/h7-13H,3-6,14-15H2,1-2H3;4-8,10H,2-3,9H2,1H3
InChIKeyIPMNAZYQYVUYKW-UHFFFAOYSA-N
MW520.74 g/mol
LogP7.08
Rot. Bonds11

About 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine

2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine (PubChem CID 87469783) has the molecular formula C31H40N2O3S and a molecular weight of 520.74 g/mol. Its IUPAC name is 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine.

Molecular Properties

Compound Name2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine
PubChem CID87469783
Molecular FormulaC31H40N2O3S
Molecular Weight520.74 g/mol
Exact Mass520.28
IUPAC Name2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine
SMILESCCCCN(CCCC)c1cccc2ccccc12.CCCC[n+]1ccc2ccccc2c1S(=O)(=O)[O-]
InChIInChI=1S/C18H25N.C13H15NO3S/c1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-3-9-14-10-8-11-6-4-5-7-12(11)13(14)18(15,16)17/h7-13H,3-6,14-15H2,1-2H3;4-8,10H,2-3,9H2,1H3
InChIKeyIPMNAZYQYVUYKW-UHFFFAOYSA-N
XLogP7.08
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine?
The IUPAC name of 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine (CID 87469783) is 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine.
What is the SMILES notation for 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine?
The canonical SMILES for 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine is CCCCN(CCCC)c1cccc2ccccc12.CCCC[n+]1ccc2ccccc2c1S(=O)(=O)[O-].
What is the InChIKey of 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine?
The InChIKey is IPMNAZYQYVUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N.C13H15NO3S/c1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-3-9-14-10-8-11-6-4-5-7-12(11)13(14)18(15,16)17/h7-13H,3-6,14-15H2,1-2H3;4-8,10H,2-3,9H2,1H3.
What are the key properties of 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine?
2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine has a molecular weight of 520.74 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylisoquinolin-2-ium-1-sulfonate;N,N-dibutylnaphthalen-1-amine is sourced from PubChem (CID 87469783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).