methanamine;3-methoxypropane-1-sulfonic acid;quinoline

C14H22N2O4S — CID 158749423

IUPACmethanamine;3-methoxypropane-1-sulfonic acid;quinoline
SMILESCN.COCCCS(=O)(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C4H10O4S.CH5N/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-3-2-4-9(5,6)7;1-2/h1-7H;2-4H2,1H3,(H,5,6,7);2H2,1H3
InChIKeyINHCAAKLTOWDOT-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.72
Rot. Bonds4

About methanamine;3-methoxypropane-1-sulfonic acid;quinoline

methanamine;3-methoxypropane-1-sulfonic acid;quinoline (PubChem CID 158749423) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methanamine;3-methoxypropane-1-sulfonic acid;quinoline.

Molecular Properties

Compound Namemethanamine;3-methoxypropane-1-sulfonic acid;quinoline
PubChem CID158749423
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethanamine;3-methoxypropane-1-sulfonic acid;quinoline
SMILESCN.COCCCS(=O)(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C4H10O4S.CH5N/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-3-2-4-9(5,6)7;1-2/h1-7H;2-4H2,1H3,(H,5,6,7);2H2,1H3
InChIKeyINHCAAKLTOWDOT-UHFFFAOYSA-N
XLogP1.72
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethane;methanol;quinoline
CID 90686502
methanesulfonic acid;quinoline;thiophene
CID 174658970
quinoline
CID 76974643
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CID 67159702
carbonic acid;quinoline
CID 23206844
bis(2,2-dimethylpropane);ethane;quinoline
CID 159309624
CID 160566295
CID 160566295
quinoline;tetramethylsilane
CID 91292784
quinoline;2,2,6,6-tetramethylheptane-3,5-dione
CID 158551998

Frequently Asked Questions

What is the IUPAC name of methanamine;3-methoxypropane-1-sulfonic acid;quinoline?
The IUPAC name of methanamine;3-methoxypropane-1-sulfonic acid;quinoline (CID 158749423) is methanamine;3-methoxypropane-1-sulfonic acid;quinoline.
What is the SMILES notation for methanamine;3-methoxypropane-1-sulfonic acid;quinoline?
The canonical SMILES for methanamine;3-methoxypropane-1-sulfonic acid;quinoline is CN.COCCCS(=O)(=O)O.c1ccc2ncccc2c1.
What is the InChIKey of methanamine;3-methoxypropane-1-sulfonic acid;quinoline?
The InChIKey is INHCAAKLTOWDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C4H10O4S.CH5N/c1-2-6-9-8(4-1)5-3-7-10-9;1-8-3-2-4-9(5,6)7;1-2/h1-7H;2-4H2,1H3,(H,5,6,7);2H2,1H3.
What are the key properties of methanamine;3-methoxypropane-1-sulfonic acid;quinoline?
methanamine;3-methoxypropane-1-sulfonic acid;quinoline has a molecular weight of 314.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-methoxypropane-1-sulfonic acid;quinoline is sourced from PubChem (CID 158749423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).