bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate

C18H40N2O6S — CID 89079763

IUPACbis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate
SMILESCC(CC(C)(C)N(O)C(C)C)OS(=O)(=O)OC(C)CC(C)(C)N(O)C(C)C
InChIInChI=1S/C18H40N2O6S/c1-13(2)19(21)17(7,8)11-15(5)25-27(23,24)26-16(6)12-18(9,10)20(22)14(3)4/h13-16,21-22H,11-12H2,1-10H3
InChIKeyXRSUBCAFCBSIMM-UHFFFAOYSA-N
MW412.59 g/mol
LogP3.58
Rot. Bonds12

About bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate

bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate (PubChem CID 89079763) has the molecular formula C18H40N2O6S and a molecular weight of 412.59 g/mol. Its IUPAC name is bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate.

Molecular Properties

Compound Namebis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate
PubChem CID89079763
Molecular FormulaC18H40N2O6S
Molecular Weight412.59 g/mol
Exact Mass412.26
IUPAC Namebis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate
SMILESCC(CC(C)(C)N(O)C(C)C)OS(=O)(=O)OC(C)CC(C)(C)N(O)C(C)C
InChIInChI=1S/C18H40N2O6S/c1-13(2)19(21)17(7,8)11-15(5)25-27(23,24)26-16(6)12-18(9,10)20(22)14(3)4/h13-16,21-22H,11-12H2,1-10H3
InChIKeyXRSUBCAFCBSIMM-UHFFFAOYSA-N
XLogP3.58
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-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 bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate?
The IUPAC name of bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate (CID 89079763) is bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate.
What is the SMILES notation for bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate?
The canonical SMILES for bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate is CC(CC(C)(C)N(O)C(C)C)OS(=O)(=O)OC(C)CC(C)(C)N(O)C(C)C.
What is the InChIKey of bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate?
The InChIKey is XRSUBCAFCBSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O6S/c1-13(2)19(21)17(7,8)11-15(5)25-27(23,24)26-16(6)12-18(9,10)20(22)14(3)4/h13-16,21-22H,11-12H2,1-10H3.
What are the key properties of bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate?
bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate has a molecular weight of 412.59 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate is sourced from PubChem (CID 89079763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).