CID 173160114

C13H21K2NO8S2 — CID 173160114

IUPAC—
SMILESCc1ccccc1N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.[K].[K]
InChIInChI=1S/C13H21NO8S2.2K/c1-10-4-2-3-5-13(10)14(6-11(15)8-23(17,18)19)7-12(16)9-24(20,21)22;;/h2-5,11-12,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;
InChIKeyUSLBKFHKFSZMJN-UHFFFAOYSA-N
MW461.64 g/mol
LogP-1.46
Rot. Bonds9

About CID 173160114

CID 173160114 (PubChem CID 173160114) has the molecular formula C13H21K2NO8S2 and a molecular weight of 461.64 g/mol.

Molecular Properties

Compound NameCID 173160114
PubChem CID173160114
Molecular FormulaC13H21K2NO8S2
Molecular Weight461.64 g/mol
Exact Mass461.00
IUPAC Name—
SMILESCc1ccccc1N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.[K].[K]
InChIInChI=1S/C13H21NO8S2.2K/c1-10-4-2-3-5-13(10)14(6-11(15)8-23(17,18)19)7-12(16)9-24(20,21)22;;/h2-5,11-12,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;
InChIKeyUSLBKFHKFSZMJN-UHFFFAOYSA-N
XLogP-1.46
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-(N-ethyl-2-methylanilino)-3-sulfanylpropan-2-ol
CID 174382488
1-(N-ethyl-2-methylanilino)pentan-2-ol
CID 62041707
4-(N-ethyl-2-methylanilino)-3-hydroxybutanoic acid
CID 82777293
1-[N-(2-hydroxyethyl)-2-methylanilino]propan-2-ol
CID 14569262
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
2-(N-ethyl-2-methylanilino)ethanol sulfate
CID 19002397
2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
CID 115038803
sulfuric acid;bis(1,2-xylene)
CID 174805286
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127
1-(3,4-dimethylphenyl)-2-(N-ethyl-2-methylanilino)ethanol
CID 63473038

Frequently Asked Questions

What is the IUPAC name of CID 173160114?
The IUPAC name of CID 173160114 (CID 173160114) is not available.
What is the SMILES notation for CID 173160114?
The canonical SMILES for CID 173160114 is Cc1ccccc1N(CC(O)CS(=O)(=O)O)CC(O)CS(=O)(=O)O.[K].[K].
What is the InChIKey of CID 173160114?
The InChIKey is USLBKFHKFSZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8S2.2K/c1-10-4-2-3-5-13(10)14(6-11(15)8-23(17,18)19)7-12(16)9-24(20,21)22;;/h2-5,11-12,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;.
What are the key properties of CID 173160114?
CID 173160114 has a molecular weight of 461.64 g/mol, XLogP of -1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173160114 is sourced from PubChem (CID 173160114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).