4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid

C28H41NO3S2 — CID 172538291

IUPAC4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
SMILESCCCCCCc1cccc2c1Sc1c(CCCCCC)cccc1N2CCC(C)S(=O)(=O)O
InChIInChI=1S/C28H41NO3S2/c1-4-6-8-10-14-23-16-12-18-25-27(23)33-28-24(15-11-9-7-5-2)17-13-19-26(28)29(25)21-20-22(3)34(30,31)32/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32)
InChIKeyVJGOONAHSAXHKW-UHFFFAOYSA-N
MW503.77 g/mol
LogP8.20
Rot. Bonds14

About 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid

4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid (PubChem CID 172538291) has the molecular formula C28H41NO3S2 and a molecular weight of 503.77 g/mol. Its IUPAC name is 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
PubChem CID172538291
Molecular FormulaC28H41NO3S2
Molecular Weight503.77 g/mol
Exact Mass503.25
IUPAC Name4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
SMILESCCCCCCc1cccc2c1Sc1c(CCCCCC)cccc1N2CCC(C)S(=O)(=O)O
InChIInChI=1S/C28H41NO3S2/c1-4-6-8-10-14-23-16-12-18-25-27(23)33-28-24(15-11-9-7-5-2)17-13-19-26(28)29(25)21-20-22(3)34(30,31)32/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32)
InChIKeyVJGOONAHSAXHKW-UHFFFAOYSA-N
XLogP8.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538243
3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54183187
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538273
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
1-nonylnaphthalene;sulfuric acid
CID 154996092

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid?
The IUPAC name of 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid (CID 172538291) is 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid.
What is the SMILES notation for 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid?
The canonical SMILES for 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid is CCCCCCc1cccc2c1Sc1c(CCCCCC)cccc1N2CCC(C)S(=O)(=O)O.
What is the InChIKey of 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid?
The InChIKey is VJGOONAHSAXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3S2/c1-4-6-8-10-14-23-16-12-18-25-27(23)33-28-24(15-11-9-7-5-2)17-13-19-26(28)29(25)21-20-22(3)34(30,31)32/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32).
What are the key properties of 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid?
4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid has a molecular weight of 503.77 g/mol, XLogP of 8.20, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid is sourced from PubChem (CID 172538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).