[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid

C20H29N2O6S+ — CID 66524855

IUPAC[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid
SMILESCOc1ccc([C@@H]([NH3+])CC(=O)OC(C)(C)C)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H20N2O3.C7H8O3S/c1-13(2,3)18-12(16)7-10(14)9-5-6-11(17-4)15-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8,10H,7,14H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/t10-;/m0./s1
InChIKeyDJYVDYUFAMDHHQ-PPHPATTJSA-O
MW425.53 g/mol
LogP2.35
Rot. Bonds5

About [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid

[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid (PubChem CID 66524855) has the molecular formula C20H29N2O6S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid
PubChem CID66524855
Molecular FormulaC20H29N2O6S+
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid
SMILESCOc1ccc([C@@H]([NH3+])CC(=O)OC(C)(C)C)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H20N2O3.C7H8O3S/c1-13(2,3)18-12(16)7-10(14)9-5-6-11(17-4)15-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8,10H,7,14H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/t10-;/m0./s1
InChIKeyDJYVDYUFAMDHHQ-PPHPATTJSA-O
XLogP2.35
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid?
The IUPAC name of [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid (CID 66524855) is [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid?
The canonical SMILES for [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid is COc1ccc([C@@H]([NH3+])CC(=O)OC(C)(C)C)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid?
The InChIKey is DJYVDYUFAMDHHQ-PPHPATTJSA-O. The full InChI is InChI=1S/C13H20N2O3.C7H8O3S/c1-13(2,3)18-12(16)7-10(14)9-5-6-11(17-4)15-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8,10H,7,14H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/t10-;/m0./s1.
What are the key properties of [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid?
[(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid has a molecular weight of 425.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 66524855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).