bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate

C29H45N3O11S-2 — CID 53233661

IUPACbis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NC(CO)(CO)CO.NC(CO)(CO)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H23NO.2C4H11NO3.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*5-4(1-6,2-7)3-8;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*6-8H,1-3,5H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1
InChIKeyAFVMCGLTORDJAM-MLQCRBJCSA-L
MW643.76 g/mol
LogP-1.10
Rot. Bonds12

About bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate (PubChem CID 53233661) has the molecular formula C29H45N3O11S-2 and a molecular weight of 643.76 g/mol. Its IUPAC name is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate.

Molecular Properties

Compound Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
PubChem CID53233661
Molecular FormulaC29H45N3O11S-2
Molecular Weight643.76 g/mol
Exact Mass643.28
IUPAC Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NC(CO)(CO)CO.NC(CO)(CO)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H23NO.2C4H11NO3.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*5-4(1-6,2-7)3-8;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*6-8H,1-3,5H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1
InChIKeyAFVMCGLTORDJAM-MLQCRBJCSA-L
XLogP-1.10
TPSA266.15 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate (CID 53233661) is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate.
What is the SMILES notation for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The canonical SMILES for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate is CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NC(CO)(CO)CO.NC(CO)(CO)CO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The InChIKey is AFVMCGLTORDJAM-MLQCRBJCSA-L. The full InChI is InChI=1S/C21H23NO.2C4H11NO3.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*5-4(1-6,2-7)3-8;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*6-8H,1-3,5H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1.
What are the key properties of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate has a molecular weight of 643.76 g/mol, XLogP of -1.10, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate is sourced from PubChem (CID 53233661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).