butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium

C22H38NO8+ — CID 123840070

IUPACbutyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
SMILESC=C(C)C(=O)OCCOC(=O)CC[N+](C)(CCCC)CCC(=O)OCCOC(=O)CC
InChIInChI=1S/C22H38NO8/c1-6-8-11-23(5,12-9-20(25)29-15-14-28-19(24)7-2)13-10-21(26)30-16-17-31-22(27)18(3)4/h3,6-17H2,1-2,4-5H3/q+1
InChIKeyGFUXXSNKOKQXSU-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.17
Rot. Bonds17

About butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium

butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium (PubChem CID 123840070) has the molecular formula C22H38NO8+ and a molecular weight of 444.55 g/mol. Its IUPAC name is butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium.

Molecular Properties

Compound Namebutyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
PubChem CID123840070
Molecular FormulaC22H38NO8+
Molecular Weight444.55 g/mol
Exact Mass444.26
IUPAC Namebutyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
SMILESC=C(C)C(=O)OCCOC(=O)CC[N+](C)(CCCC)CCC(=O)OCCOC(=O)CC
InChIInChI=1S/C22H38NO8/c1-6-8-11-23(5,12-9-20(25)29-15-14-28-19(24)7-2)13-10-21(26)30-16-17-31-22(27)18(3)4/h3,6-17H2,1-2,4-5H3/q+1
InChIKeyGFUXXSNKOKQXSU-UHFFFAOYSA-N
XLogP2.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
CID 158601031
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
CID 157276637
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580

Frequently Asked Questions

What is the IUPAC name of butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium?
The IUPAC name of butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium (CID 123840070) is butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium.
What is the SMILES notation for butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium?
The canonical SMILES for butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium is C=C(C)C(=O)OCCOC(=O)CC[N+](C)(CCCC)CCC(=O)OCCOC(=O)CC.
What is the InChIKey of butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium?
The InChIKey is GFUXXSNKOKQXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO8/c1-6-8-11-23(5,12-9-20(25)29-15-14-28-19(24)7-2)13-10-21(26)30-16-17-31-22(27)18(3)4/h3,6-17H2,1-2,4-5H3/q+1.
What are the key properties of butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium?
butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium has a molecular weight of 444.55 g/mol, XLogP of 2.17, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium is sourced from PubChem (CID 123840070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).