dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide

C8H17NO5S — CID 159932098

IUPACdimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
SMILESC=CC(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H15NO4S.H2O/c1-4-8(10)9(2,3)6-5-7-14(11,12)13;/h4H,1,5-7H2,2-3H3;1H2
InChIKeyNZTRHGHFZHQWBL-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.12
Rot. Bonds5

About dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide

dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide (PubChem CID 159932098) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namedimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
PubChem CID159932098
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Namedimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
SMILESC=CC(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H15NO4S.H2O/c1-4-8(10)9(2,3)6-5-7-14(11,12)13;/h4H,1,5-7H2,2-3H3;1H2
InChIKeyNZTRHGHFZHQWBL-UHFFFAOYSA-N
XLogP-0.12
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
hexadecyl-dimethyl-prop-2-enoylazanium bromide
CID 175184486
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
dimethyl-octadecanoyl-(3-sulfopropyl)azanium
CID 101150998
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
CID 134346654
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586

Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide (CID 159932098) is dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide is C=CC(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide?
The InChIKey is NZTRHGHFZHQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.H2O/c1-4-8(10)9(2,3)6-5-7-14(11,12)13;/h4H,1,5-7H2,2-3H3;1H2.
What are the key properties of dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide?
dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide has a molecular weight of 239.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 159932098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).