3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid

C21H27NO4S — CID 54326644

IUPAC3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1ccc2c(c1)Oc1c(CCC)cccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C21H27NO4S/c1-3-7-16-11-12-18-20(15-16)26-21-17(8-4-2)9-5-10-19(21)22(18)13-6-14-27(23,24)25/h5,9-12,15H,3-4,6-8,13-14H2,1-2H3,(H,23,24,25)
InChIKeySVKRIEQENNSUBT-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.11
Rot. Bonds8

About 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid

3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid (PubChem CID 54326644) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid
PubChem CID54326644
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1ccc2c(c1)Oc1c(CCC)cccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C21H27NO4S/c1-3-7-16-11-12-18-20(15-16)26-21-17(8-4-2)9-5-10-19(21)22(18)13-6-14-27(23,24)25/h5,9-12,15H,3-4,6-8,13-14H2,1-2H3,(H,23,24,25)
InChIKeySVKRIEQENNSUBT-UHFFFAOYSA-N
XLogP5.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.11
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'}

Analyze 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid 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 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid (CID 54326644) is 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid is CCCc1ccc2c(c1)Oc1c(CCC)cccc1N2CCCS(=O)(=O)O.
What is the InChIKey of 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid?
The InChIKey is SVKRIEQENNSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-7-16-11-12-18-20(15-16)26-21-17(8-4-2)9-5-10-19(21)22(18)13-6-14-27(23,24)25/h5,9-12,15H,3-4,6-8,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid?
3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid has a molecular weight of 389.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54326644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).