sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate

C28H40NNaO3S2 — CID 172538273

IUPACsodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
SMILESCCCCCCc1ccc2c(c1)Sc1cc(CCCCCC)ccc1N2CCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-12-23-14-16-25-27(20-23)33-28-21-24(13-11-9-7-5-2)15-17-26(28)29(25)19-18-22(3)34(30,31)32;/h14-17,20-22H,4-13,18-19H2,1-3H3,(H,30,31,32);/q;+1/p-1
InChIKeyLLIHELOMUWLFBB-UHFFFAOYSA-M
MW525.76 g/mol
LogP4.86
Rot. Bonds14

About sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate

sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate (PubChem CID 172538273) has the molecular formula C28H40NNaO3S2 and a molecular weight of 525.76 g/mol. Its IUPAC name is sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
PubChem CID172538273
Molecular FormulaC28H40NNaO3S2
Molecular Weight525.76 g/mol
Exact Mass525.23
IUPAC Namesodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
SMILESCCCCCCc1ccc2c(c1)Sc1cc(CCCCCC)ccc1N2CCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-12-23-14-16-25-27(20-23)33-28-21-24(13-11-9-7-5-2)15-17-26(28)29(25)19-18-22(3)34(30,31)32;/h14-17,20-22H,4-13,18-19H2,1-3H3,(H,30,31,32);/q;+1/p-1
InChIKeyLLIHELOMUWLFBB-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-(1,9-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538243
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile
CID 20563202
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
CID 172538257
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
4-icosylbenzenesulfonate
CID 59513322
4-nonylbenzenesulfonate
CID 15764481
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
sodium 1-(4-nonylphenoxy)butane-1-sulfonate
CID 23679654

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The IUPAC name of sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate (CID 172538273) is sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate.
What is the SMILES notation for sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The canonical SMILES for sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate is CCCCCCc1ccc2c(c1)Sc1cc(CCCCCC)ccc1N2CCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate?
The InChIKey is LLIHELOMUWLFBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41NO3S2.Na/c1-4-6-8-10-12-23-14-16-25-27(20-23)33-28-21-24(13-11-9-7-5-2)15-17-26(28)29(25)19-18-22(3)34(30,31)32;/h14-17,20-22H,4-13,18-19H2,1-3H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate?
sodium 4-(3,7-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-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate is sourced from PubChem (CID 172538273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).