butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride

C17H32ClNO4 — CID 87942393

IUPACbutyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.C8H14O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-4-5-6-10-8(9)7(2)3;/h1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H/q+1;;/p-1
InChIKeyPRVHSCYYHRUULQ-UHFFFAOYSA-M
MW349.90 g/mol
LogP-0.28
Rot. Bonds8

About butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride

butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride (PubChem CID 87942393) has the molecular formula C17H32ClNO4 and a molecular weight of 349.90 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
PubChem CID87942393
Molecular FormulaC17H32ClNO4
Molecular Weight349.90 g/mol
Exact Mass349.20
IUPAC Namebutyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO2.C8H14O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-4-5-6-10-8(9)7(2)3;/h1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H/q+1;;/p-1
InChIKeyPRVHSCYYHRUULQ-UHFFFAOYSA-M
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
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'}

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Related Compounds

chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride?
The IUPAC name of butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride (CID 87942393) is butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride.
What is the SMILES notation for butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride?
The canonical SMILES for butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride?
The InChIKey is PRVHSCYYHRUULQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C8H14O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-4-5-6-10-8(9)7(2)3;/h1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H/q+1;;/p-1.
What are the key properties of butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride?
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride has a molecular weight of 349.90 g/mol, XLogP of -0.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride is sourced from PubChem (CID 87942393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).