sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate

C19H22NNaO4S — CID 139603613

IUPACsodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate
SMILESCCc1ccc2c(c1)Oc1ccc(CC)cc1N2CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H23NO4S.Na/c1-3-14-7-9-18-17(12-14)20(10-5-11-25(21,22)23)16-8-6-15(4-2)13-19(16)24-18;/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyZUFMXTIAVPDMQO-UHFFFAOYSA-M
MW383.45 g/mol
LogP0.99
Rot. Bonds6

About sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate

sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate (PubChem CID 139603613) has the molecular formula C19H22NNaO4S and a molecular weight of 383.45 g/mol. Its IUPAC name is sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate
PubChem CID139603613
Molecular FormulaC19H22NNaO4S
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Namesodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate
SMILESCCc1ccc2c(c1)Oc1ccc(CC)cc1N2CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H23NO4S.Na/c1-3-14-7-9-18-17(12-14)20(10-5-11-25(21,22)23)16-8-6-15(4-2)13-19(16)24-18;/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyZUFMXTIAVPDMQO-UHFFFAOYSA-M
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54152710
(2,7-diethylphenoxazin-10-yl) propane-1-sulfonate
CID 19806232
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54326644
(1,3,8-triethylphenoxazin-10-yl) propane-1-sulfonate
CID 19805944
3-[(2Z)-5-methylsulfanyl-2-[[5-methylsulfanyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 23554186
disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 102175789
3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 140637550
sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate
CID 59895694
sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
sodium 3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6438084
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 88607230

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate (CID 139603613) is sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate is CCc1ccc2c(c1)Oc1ccc(CC)cc1N2CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate?
The InChIKey is ZUFMXTIAVPDMQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23NO4S.Na/c1-3-14-7-9-18-17(12-14)20(10-5-11-25(21,22)23)16-8-6-15(4-2)13-19(16)24-18;/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate?
sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate has a molecular weight of 383.45 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,7-diethylphenoxazin-10-yl)propane-1-sulfonate is sourced from PubChem (CID 139603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).