dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium

C15H30NO5S+ — CID 118143331

IUPACdimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
SMILESC=CC(=O)OCCC[N+](C)(C)CCCCCCCS(=O)(=O)O
InChIInChI=1S/C15H29NO5S/c1-4-15(17)21-13-10-12-16(2,3)11-8-6-5-7-9-14-22(18,19)20/h4H,1,5-14H2,2-3H3/p+1
InChIKeyMXVRIQXWMZHWTE-UHFFFAOYSA-O
MW336.47 g/mol
LogP2.02
Rot. Bonds13

About dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium

dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium (PubChem CID 118143331) has the molecular formula C15H30NO5S+ and a molecular weight of 336.47 g/mol. Its IUPAC name is dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium.

Molecular Properties

Compound Namedimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
PubChem CID118143331
Molecular FormulaC15H30NO5S+
Molecular Weight336.47 g/mol
Exact Mass336.18
IUPAC Namedimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
SMILESC=CC(=O)OCCC[N+](C)(C)CCCCCCCS(=O)(=O)O
InChIInChI=1S/C15H29NO5S/c1-4-15(17)21-13-10-12-16(2,3)11-8-6-5-7-9-14-22(18,19)20/h4H,1,5-14H2,2-3H3/p+1
InChIKeyMXVRIQXWMZHWTE-UHFFFAOYSA-O
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium?
The IUPAC name of dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium (CID 118143331) is dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium.
What is the SMILES notation for dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium?
The canonical SMILES for dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium is C=CC(=O)OCCC[N+](C)(C)CCCCCCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium?
The InChIKey is MXVRIQXWMZHWTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H29NO5S/c1-4-15(17)21-13-10-12-16(2,3)11-8-6-5-7-9-14-22(18,19)20/h4H,1,5-14H2,2-3H3/p+1.
What are the key properties of dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium?
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium has a molecular weight of 336.47 g/mol, XLogP of 2.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium is sourced from PubChem (CID 118143331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).