methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine

C8H17NO3S — CID 89483061

IUPACmethanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(C)CC=C.CS(=O)(=O)O
InChIInChI=1S/C7H13N.CH4O3S/c1-4-6-8(3)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7H2,3H3;1H3,(H,2,3,4)
InChIKeyCXYSPFPAMAEBJR-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.79
Rot. Bonds4

About methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine

methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine (PubChem CID 89483061) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Namemethanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine
PubChem CID89483061
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Namemethanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(C)CC=C.CS(=O)(=O)O
InChIInChI=1S/C7H13N.CH4O3S/c1-4-6-8(3)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7H2,3H3;1H3,(H,2,3,4)
InChIKeyCXYSPFPAMAEBJR-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine (CID 89483061) is methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine is C=CCN(C)CC=C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is CXYSPFPAMAEBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.CH4O3S/c1-4-6-8(3)7-5-2;1-5(2,3)4/h4-5H,1-2,6-7H2,3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine?
methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 207.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 89483061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).