Penbutolol Sulfate

C36H60N2O8S — CID 38010

IUPACbis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid
SMILESCC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O
InChIInChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1
InChIKeyFEDSNBHHWZEYTP-ZFQYHYQMSA-N
MW680.90 g/mol
LogP—
Rot. Bonds14

About Penbutolol Sulfate

Penbutolol Sulfate (PubChem CID 38010) has the molecular formula C36H60N2O8S and a molecular weight of 680.90 g/mol. Its IUPAC name is bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid.

Molecular Properties

Compound NamePenbutolol Sulfate
PubChem CID38010
Molecular FormulaC36H60N2O8S
Molecular Weight680.90 g/mol
Exact Mass680.41
IUPAC Namebis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid
SMILESCC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O
InChIInChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1
InChIKeyFEDSNBHHWZEYTP-ZFQYHYQMSA-N
XLogP—
TPSA166.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity375

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Penbutolol Sulfate?
The IUPAC name of Penbutolol Sulfate (CID 38010) is bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol);sulfuric acid.
What is the SMILES notation for Penbutolol Sulfate?
The canonical SMILES for Penbutolol Sulfate is CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O.
What is the InChIKey of Penbutolol Sulfate?
The InChIKey is FEDSNBHHWZEYTP-ZFQYHYQMSA-N. The full InChI is InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1.
What are the key properties of Penbutolol Sulfate?
Penbutolol Sulfate has a molecular weight of 680.90 g/mol, XLogP of not available, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Penbutolol Sulfate is sourced from PubChem (CID 38010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).