bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid

C20H32N2O6S — CID 5359318

IUPACbis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
SMILESCN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1
InChIKeyCAVQBDOACNULDN-KHFUBBAMSA-N
MW428.55 g/mol
LogP2.00
Rot. Bonds6

About bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid

bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid (PubChem CID 5359318) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid.

Molecular Properties

Compound Namebis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
PubChem CID5359318
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Namebis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
SMILESCN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1
InChIKeyCAVQBDOACNULDN-KHFUBBAMSA-N
XLogP2.00
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The IUPAC name of bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid (CID 5359318) is bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid.
What is the SMILES notation for bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The canonical SMILES for bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid is CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
The InChIKey is CAVQBDOACNULDN-KHFUBBAMSA-N. The full InChI is InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1.
What are the key properties of bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid?
bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid has a molecular weight of 428.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,2S)-2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid is sourced from PubChem (CID 5359318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).