deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate

C17H35N3O8S2 — CID 87563300

IUPACdeuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)NCS(=O)(=O)[O-].[2H]C(C)[N+]([2H])(CC)CC
InChIInChI=1S/C7H13NO4S.C6H15N.C4H7NO4S/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-4-7(5-2)6-3;1-2-4(6)5-3-10(7,8)9/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);4-6H2,1-3H3;2H,1,3H2,(H,5,6)(H,7,8,9)/i;4D;/hD
InChIKeyHALVNQYBEPDWPF-RPTOZOJESA-N
MW475.63 g/mol
LogP-1.12
Rot. Bonds10

About deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate

deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate (PubChem CID 87563300) has the molecular formula C17H35N3O8S2 and a molecular weight of 475.63 g/mol. Its IUPAC name is deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate.

Molecular Properties

Compound Namedeuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate
PubChem CID87563300
Molecular FormulaC17H35N3O8S2
Molecular Weight475.63 g/mol
Exact Mass475.20
IUPAC Namedeuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)NCS(=O)(=O)[O-].[2H]C(C)[N+]([2H])(CC)CC
InChIInChI=1S/C7H13NO4S.C6H15N.C4H7NO4S/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-4-7(5-2)6-3;1-2-4(6)5-3-10(7,8)9/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);4-6H2,1-3H3;2H,1,3H2,(H,5,6)(H,7,8,9)/i;4D;/hD
InChIKeyHALVNQYBEPDWPF-RPTOZOJESA-N
XLogP-1.12
TPSA174.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87477027
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
CID 139983159
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
CID 139988400
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid
CID 162517568
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274

Frequently Asked Questions

What is the IUPAC name of deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate?
The IUPAC name of deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate (CID 87563300) is deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate.
What is the SMILES notation for deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate?
The canonical SMILES for deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate is C=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)NCS(=O)(=O)[O-].[2H]C(C)[N+]([2H])(CC)CC.
What is the InChIKey of deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate?
The InChIKey is HALVNQYBEPDWPF-RPTOZOJESA-N. The full InChI is InChI=1S/C7H13NO4S.C6H15N.C4H7NO4S/c1-4-6(9)8-7(5(2)3)13(10,11)12;1-4-7(5-2)6-3;1-2-4(6)5-3-10(7,8)9/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);4-6H2,1-3H3;2H,1,3H2,(H,5,6)(H,7,8,9)/i;4D;/hD.
What are the key properties of deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate?
deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate has a molecular weight of 475.63 g/mol, XLogP of -1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate is sourced from PubChem (CID 87563300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).