sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline

C15H22NNaO3S2 — CID 70570146

IUPACsodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline
SMILESCc1ccc2c(c1)N(CCSS(=O)(=O)[O-])C(C)(C)CC2C.[Na+]
InChIInChI=1S/C15H23NO3S2.Na/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyYIVAZUAHELYEIP-UHFFFAOYSA-M
MW351.47 g/mol
LogP0.28
Rot. Bonds4

About sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline

sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline (PubChem CID 70570146) has the molecular formula C15H22NNaO3S2 and a molecular weight of 351.47 g/mol. Its IUPAC name is sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline.

Molecular Properties

Compound Namesodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline
PubChem CID70570146
Molecular FormulaC15H22NNaO3S2
Molecular Weight351.47 g/mol
Exact Mass351.09
IUPAC Namesodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline
SMILESCc1ccc2c(c1)N(CCSS(=O)(=O)[O-])C(C)(C)CC2C.[Na+]
InChIInChI=1S/C15H23NO3S2.Na/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyYIVAZUAHELYEIP-UHFFFAOYSA-M
XLogP0.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,7-tetramethyl-1-(2-sulfosulfanylethyl)-3,4-dihydroquinoline
CID 70544218
[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate
CID 57307043
1,2,2,4,6-pentamethyl-3,4-dihydroquinoline
CID 14387761
(2S)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]hexanoic acid
CID 125044403
(2R)-2-[(4R)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]butanehydrazide
CID 125044444
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
2-(7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetic acid
CID 133219815
(4S)-2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 99130484
1-benzyl-7-chloro-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498615
7-chloro-1-(2-cyclohexyloxyethyl)-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21407669
disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
CID 87237578
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetate
CID 20695985

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline?
The IUPAC name of sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline (CID 70570146) is sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline.
What is the SMILES notation for sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline?
The canonical SMILES for sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline is Cc1ccc2c(c1)N(CCSS(=O)(=O)[O-])C(C)(C)CC2C.[Na+].
What is the InChIKey of sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline?
The InChIKey is YIVAZUAHELYEIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO3S2.Na/c1-11-5-6-13-12(2)10-15(3,4)16(14(13)9-11)7-8-20-21(17,18)19;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline?
sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline has a molecular weight of 351.47 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,4,7-tetramethyl-1-(2-sulfonatosulfanylethyl)-3,4-dihydroquinoline is sourced from PubChem (CID 70570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).