sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate

C18H18BrN2NaO6S — CID 23690815

IUPACsodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](Nc3cnc4ccccc4c3)C=C(Br)[C@H]2O1.[Na+]
InChIInChI=1S/C18H19BrN2O6S.Na/c1-18(2)25-15-12(19)8-14(16(17(15)26-18)27-28(22,23)24)21-11-7-10-5-3-4-6-13(10)20-9-11;/h3-9,14-17,21H,1-2H3,(H,22,23,24);/q;+1/p-1/t14-,15+,16+,17+;/m0./s1
InChIKeyFYHBXPPHONKXTL-FIDMRQBBSA-M
MW493.31 g/mol
LogP-0.32
Rot. Bonds4

About sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate

sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate (PubChem CID 23690815) has the molecular formula C18H18BrN2NaO6S and a molecular weight of 493.31 g/mol. Its IUPAC name is sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate.

Molecular Properties

Compound Namesodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate
PubChem CID23690815
Molecular FormulaC18H18BrN2NaO6S
Molecular Weight493.31 g/mol
Exact Mass492.00
IUPAC Namesodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](Nc3cnc4ccccc4c3)C=C(Br)[C@H]2O1.[Na+]
InChIInChI=1S/C18H19BrN2O6S.Na/c1-18(2)25-15-12(19)8-14(16(17(15)26-18)27-28(22,23)24)21-11-7-10-5-3-4-6-13(10)20-9-11;/h3-9,14-17,21H,1-2H3,(H,22,23,24);/q;+1/p-1/t14-,15+,16+,17+;/m0./s1
InChIKeyFYHBXPPHONKXTL-FIDMRQBBSA-M
XLogP-0.32
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate?
The IUPAC name of sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate (CID 23690815) is sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate.
What is the SMILES notation for sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate?
The canonical SMILES for sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate is CC1(C)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](Nc3cnc4ccccc4c3)C=C(Br)[C@H]2O1.[Na+].
What is the InChIKey of sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate?
The InChIKey is FYHBXPPHONKXTL-FIDMRQBBSA-M. The full InChI is InChI=1S/C18H19BrN2O6S.Na/c1-18(2)25-15-12(19)8-14(16(17(15)26-18)27-28(22,23)24)21-11-7-10-5-3-4-6-13(10)20-9-11;/h3-9,14-17,21H,1-2H3,(H,22,23,24);/q;+1/p-1/t14-,15+,16+,17+;/m0./s1.
What are the key properties of sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate?
sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate has a molecular weight of 493.31 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] sulfate is sourced from PubChem (CID 23690815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).