4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate

C23H33NO3S — CID 10092584

IUPAC4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H33NO3S/c1-24(2,19-9-10-20-28(25,26)27)18-8-4-5-11-21-14-16-23(17-15-21)22-12-6-3-7-13-22/h3,6-7,12-17H,4-5,8-11,18-20H2,1-2H3
InChIKeyXPCLHFQZYFKTAI-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.47
Rot. Bonds12

About 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate

4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate (PubChem CID 10092584) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate
PubChem CID10092584
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C23H33NO3S/c1-24(2,19-9-10-20-28(25,26)27)18-8-4-5-11-21-14-16-23(17-15-21)22-12-6-3-7-13-22/h3,6-7,12-17H,4-5,8-11,18-20H2,1-2H3
InChIKeyXPCLHFQZYFKTAI-UHFFFAOYSA-N
XLogP4.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate (CID 10092584) is 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate is C[N+](C)(CCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate?
The InChIKey is XPCLHFQZYFKTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-24(2,19-9-10-20-28(25,26)27)18-8-4-5-11-21-14-16-23(17-15-21)22-12-6-3-7-13-22/h3,6-7,12-17H,4-5,8-11,18-20H2,1-2H3.
What are the key properties of 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate?
4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate has a molecular weight of 403.59 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[5-(4-phenylphenyl)pentyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 10092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).