carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium

C10H18NO4+ — CID 135274057

IUPACcarboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3/p+1
InChIKeyGIDNVFFNYUHCJA-UHFFFAOYSA-O
MW216.26 g/mol
LogP0.27
Rot. Bonds7

About carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium

carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium (PubChem CID 135274057) has the molecular formula C10H18NO4+ and a molecular weight of 216.26 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
PubChem CID135274057
Molecular FormulaC10H18NO4+
Molecular Weight216.26 g/mol
Exact Mass216.12
IUPAC Namecarboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3/p+1
InChIKeyGIDNVFFNYUHCJA-UHFFFAOYSA-O
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium (CID 135274057) is carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium is C=CC(=O)OCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium?
The InChIKey is GIDNVFFNYUHCJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium?
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium has a molecular weight of 216.26 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 135274057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).