4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium

C26H42NO10+ — CID 158601031

IUPAC4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
SMILESC=C(C)C(=O)OCCCC(=O)OCC[N+](C)(CCCCC(=O)O)CCOC(=O)CCCOC(=O)C(=C)C
InChIInChI=1S/C26H41NO10/c1-20(2)25(32)36-16-8-11-23(30)34-18-14-27(5,13-7-6-10-22(28)29)15-19-35-24(31)12-9-17-37-26(33)21(3)4/h1,3,6-19H2,2,4-5H3/p+1
InChIKeyLJCBOWYHYNKLIO-UHFFFAOYSA-O
MW528.62 g/mol
LogP2.57
Rot. Bonds21

About 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium

4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium (PubChem CID 158601031) has the molecular formula C26H42NO10+ and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium.

Molecular Properties

Compound Name4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
PubChem CID158601031
Molecular FormulaC26H42NO10+
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
SMILESC=C(C)C(=O)OCCCC(=O)OCC[N+](C)(CCCCC(=O)O)CCOC(=O)CCCOC(=O)C(=C)C
InChIInChI=1S/C26H41NO10/c1-20(2)25(32)36-16-8-11-23(30)34-18-14-27(5,13-7-6-10-22(28)29)15-19-35-24(31)12-9-17-37-26(33)21(3)4/h1,3,6-19H2,2,4-5H3/p+1
InChIKeyLJCBOWYHYNKLIO-UHFFFAOYSA-O
XLogP2.57
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium with MolForge

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Related Compounds

6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium
CID 177224688
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
methyl sulfate;methyl-tris[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]azanium
CID 157276637
butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
CID 123840070
6-bromohexanoic acid;5-carboxypentyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 157245664
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium?
The IUPAC name of 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium (CID 158601031) is 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium.
What is the SMILES notation for 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium?
The canonical SMILES for 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium is C=C(C)C(=O)OCCCC(=O)OCC[N+](C)(CCCCC(=O)O)CCOC(=O)CCCOC(=O)C(=C)C.
What is the InChIKey of 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium?
The InChIKey is LJCBOWYHYNKLIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41NO10/c1-20(2)25(32)36-16-8-11-23(30)34-18-14-27(5,13-7-6-10-22(28)29)15-19-35-24(31)12-9-17-37-26(33)21(3)4/h1,3,6-19H2,2,4-5H3/p+1.
What are the key properties of 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium?
4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium has a molecular weight of 528.62 g/mol, XLogP of 2.57, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium is sourced from PubChem (CID 158601031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).