sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate

C28H40NNaO3S2 — CID 172538243

IUPACsodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate
SMILESCCCCCCc1cccc2c1N(CCC(C)S(=O)(=O)[O-])c1c(CCCCCC)cccc1S2.[Na+]
InChIInChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-14-23-16-12-18-25-27(23)29(21-20-22(3)34(30,31)32)28-24(15-11-9-7-5-2)17-13-19-26(28)33-25;/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32);/q;+1/p-1
InChIKeyKBRGHIBCJZNOTR-UHFFFAOYSA-M
MW525.76 g/mol
LogP4.86
Rot. Bonds14

About sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate

sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate (PubChem CID 172538243) has the molecular formula C28H40NNaO3S2 and a molecular weight of 525.76 g/mol. Its IUPAC name is sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate
PubChem CID172538243
Molecular FormulaC28H40NNaO3S2
Molecular Weight525.76 g/mol
Exact Mass525.23
IUPAC Namesodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate
SMILESCCCCCCc1cccc2c1N(CCC(C)S(=O)(=O)[O-])c1c(CCCCCC)cccc1S2.[Na+]
InChIInChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-14-23-16-12-18-25-27(23)29(21-20-22(3)34(30,31)32)28-24(15-11-9-7-5-2)17-13-19-26(28)33-25;/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32);/q;+1/p-1
InChIKeyKBRGHIBCJZNOTR-UHFFFAOYSA-M
XLogP4.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.76
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538273
4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
CID 172538291
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
sodium 1-(2,6-dioctylphenoxy)butane-2-sulfonate
CID 101315804
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The IUPAC name of sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate (CID 172538243) is sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate.
What is the SMILES notation for sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The canonical SMILES for sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate is CCCCCCc1cccc2c1N(CCC(C)S(=O)(=O)[O-])c1c(CCCCCC)cccc1S2.[Na+].
What is the InChIKey of sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The InChIKey is KBRGHIBCJZNOTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-14-23-16-12-18-25-27(23)29(21-20-22(3)34(30,31)32)28-24(15-11-9-7-5-2)17-13-19-26(28)33-25;/h12-13,16-19,22H,4-11,14-15,20-21H2,1-3H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate?
sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate has a molecular weight of 525.76 g/mol, XLogP of 4.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate is sourced from PubChem (CID 172538243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).