N,N-dimethylpropan-1-amine;propane-1-sulfonic acid

C8H21NO3S — CID 173037314

IUPACN,N-dimethylpropan-1-amine;propane-1-sulfonic acid
SMILESCCCN(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYQRRQZASZVDIJJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.24
Rot. Bonds4

About N,N-dimethylpropan-1-amine;propane-1-sulfonic acid

N,N-dimethylpropan-1-amine;propane-1-sulfonic acid (PubChem CID 173037314) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;propane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;propane-1-sulfonic acid
PubChem CID173037314
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC NameN,N-dimethylpropan-1-amine;propane-1-sulfonic acid
SMILESCCCN(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYQRRQZASZVDIJJ-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
CID 89384539
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-1-amine;propane-1-sulfonic acid?
The IUPAC name of N,N-dimethylpropan-1-amine;propane-1-sulfonic acid (CID 173037314) is N,N-dimethylpropan-1-amine;propane-1-sulfonic acid.
What is the SMILES notation for N,N-dimethylpropan-1-amine;propane-1-sulfonic acid?
The canonical SMILES for N,N-dimethylpropan-1-amine;propane-1-sulfonic acid is CCCN(C)C.CCCS(=O)(=O)O.
What is the InChIKey of N,N-dimethylpropan-1-amine;propane-1-sulfonic acid?
The InChIKey is YQRRQZASZVDIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of N,N-dimethylpropan-1-amine;propane-1-sulfonic acid?
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid has a molecular weight of 211.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-1-amine;propane-1-sulfonic acid is sourced from PubChem (CID 173037314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).