3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid

C23H31NO4S — CID 54079565

IUPAC3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCCc1cc(CCCC)c2c(c1)Oc1ccccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C23H31NO4S/c1-3-5-10-18-16-19(11-6-4-2)23-22(17-18)28-21-13-8-7-12-20(21)24(23)14-9-15-29(25,26)27/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyMMDBMDMWSWWIQI-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.89
Rot. Bonds10

About 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid

3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid (PubChem CID 54079565) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid
PubChem CID54079565
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCCc1cc(CCCC)c2c(c1)Oc1ccccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C23H31NO4S/c1-3-5-10-18-16-19(11-6-4-2)23-22(17-18)28-21-13-8-7-12-20(21)24(23)14-9-15-29(25,26)27/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyMMDBMDMWSWWIQI-UHFFFAOYSA-N
XLogP5.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid (CID 54079565) is 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid is CCCCc1cc(CCCC)c2c(c1)Oc1ccccc1N2CCCS(=O)(=O)O.
What is the InChIKey of 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid?
The InChIKey is MMDBMDMWSWWIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-5-10-18-16-19(11-6-4-2)23-22(17-18)28-21-13-8-7-12-20(21)24(23)14-9-15-29(25,26)27/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid?
3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid has a molecular weight of 417.57 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54079565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).