3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid

C18H21NO3S2 — CID 54165102

IUPAC3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1cccc2c1N(CCCS(=O)(=O)O)c1ccccc1S2
InChIInChI=1S/C18H21NO3S2/c1-2-7-14-8-5-11-17-18(14)19(12-6-13-24(20,21)22)15-9-3-4-10-16(15)23-17/h3-5,8-11H,2,6-7,12-13H2,1H3,(H,20,21,22)
InChIKeyORCNGLQVOGIVEX-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.52
Rot. Bonds6

About 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid

3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid (PubChem CID 54165102) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
PubChem CID54165102
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCCCc1cccc2c1N(CCCS(=O)(=O)O)c1ccccc1S2
InChIInChI=1S/C18H21NO3S2/c1-2-7-14-8-5-11-17-18(14)19(12-6-13-24(20,21)22)15-9-3-4-10-16(15)23-17/h3-5,8-11H,2,6-7,12-13H2,1H3,(H,20,21,22)
InChIKeyORCNGLQVOGIVEX-UHFFFAOYSA-N
XLogP4.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid (CID 54165102) is 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid is CCCc1cccc2c1N(CCCS(=O)(=O)O)c1ccccc1S2.
What is the InChIKey of 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid?
The InChIKey is ORCNGLQVOGIVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-2-7-14-8-5-11-17-18(14)19(12-6-13-24(20,21)22)15-9-3-4-10-16(15)23-17/h3-5,8-11H,2,6-7,12-13H2,1H3,(H,20,21,22).
What are the key properties of 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid?
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid has a molecular weight of 363.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54165102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).