N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate

C9H19NO5S — CID 174388145

IUPACN-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate
SMILESC=CCN(CC=C)OCC.COS(=O)(=O)O
InChIInChI=1S/C8H15NO.CH4O4S/c1-4-7-9(8-5-2)10-6-3;1-5-6(2,3)4/h4-5H,1-2,6-8H2,3H3;1H3,(H,2,3,4)
InChIKeyYKOVEIMLEDFXMM-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.05
Rot. Bonds7

About N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate

N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate (PubChem CID 174388145) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate
PubChem CID174388145
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC NameN-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate
SMILESC=CCN(CC=C)OCC.COS(=O)(=O)O
InChIInChI=1S/C8H15NO.CH4O4S/c1-4-7-9(8-5-2)10-6-3;1-5-6(2,3)4/h4-5H,1-2,6-8H2,3H3;1H3,(H,2,3,4)
InChIKeyYKOVEIMLEDFXMM-UHFFFAOYSA-N
XLogP1.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 173043351
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
CID 173028411
azane;ethene;methyl hydrogen sulfate
CID 175445348
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
methanesulfonic acid;N-methyl-N-prop-2-enylprop-2-en-1-amine
CID 89483061
bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid
CID 174689802
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate?
The IUPAC name of N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate (CID 174388145) is N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate?
The canonical SMILES for N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate is C=CCN(CC=C)OCC.COS(=O)(=O)O.
What is the InChIKey of N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate?
The InChIKey is YKOVEIMLEDFXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.CH4O4S/c1-4-7-9(8-5-2)10-6-3;1-5-6(2,3)4/h4-5H,1-2,6-8H2,3H3;1H3,(H,2,3,4).
What are the key properties of N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate?
N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate has a molecular weight of 253.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 174388145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).