trimethyl(1-prop-2-enoyloxybutyl)azanium iodide

C10H20INO2 — CID 87225159

IUPACtrimethyl(1-prop-2-enoyloxybutyl)azanium iodide
SMILESC=CC(=O)OC(CCC)[N+](C)(C)C.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-6-8-9(11(3,4)5)13-10(12)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyJWPHGVIVOFTEOC-UHFFFAOYSA-M
MW313.18 g/mol
LogP-1.45
Rot. Bonds5

About trimethyl(1-prop-2-enoyloxybutyl)azanium iodide

trimethyl(1-prop-2-enoyloxybutyl)azanium iodide (PubChem CID 87225159) has the molecular formula C10H20INO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is trimethyl(1-prop-2-enoyloxybutyl)azanium iodide.

Molecular Properties

Compound Nametrimethyl(1-prop-2-enoyloxybutyl)azanium iodide
PubChem CID87225159
Molecular FormulaC10H20INO2
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Nametrimethyl(1-prop-2-enoyloxybutyl)azanium iodide
SMILESC=CC(=O)OC(CCC)[N+](C)(C)C.[I-]
InChIInChI=1S/C10H20NO2.HI/c1-6-8-9(11(3,4)5)13-10(12)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H/q+1;/p-1
InChIKeyJWPHGVIVOFTEOC-UHFFFAOYSA-M
XLogP-1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

trimethyl(1-prop-2-enoyloxypropyl)azanium fluoride
CID 87225118
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
CID 172734708
CID 172734708
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
pentadecan-4-yl prop-2-enoate
CID 543287
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-prop-2-enoxypentan-2-yl prop-2-enoate
CID 171774459
[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
CID 11241024
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-prop-2-enoyloxybutyl)azanium iodide?
The IUPAC name of trimethyl(1-prop-2-enoyloxybutyl)azanium iodide (CID 87225159) is trimethyl(1-prop-2-enoyloxybutyl)azanium iodide.
What is the SMILES notation for trimethyl(1-prop-2-enoyloxybutyl)azanium iodide?
The canonical SMILES for trimethyl(1-prop-2-enoyloxybutyl)azanium iodide is C=CC(=O)OC(CCC)[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl(1-prop-2-enoyloxybutyl)azanium iodide?
The InChIKey is JWPHGVIVOFTEOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.HI/c1-6-8-9(11(3,4)5)13-10(12)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(1-prop-2-enoyloxybutyl)azanium iodide?
trimethyl(1-prop-2-enoyloxybutyl)azanium iodide has a molecular weight of 313.18 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-prop-2-enoyloxybutyl)azanium iodide is sourced from PubChem (CID 87225159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).