dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium

C18H36NO5S+ — CID 134346440

IUPACdibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O
InChIInChI=1S/C18H35NO5S/c1-5-7-11-19(12-8-6-2,14-10-16-25(21,22)23)13-9-15-24-18(20)17(3)4/h3,5-16H2,1-2,4H3/p+1
InChIKeyGJNMCFWVBUKWGC-UHFFFAOYSA-O
MW378.56 g/mol
LogP3.19
Rot. Bonds15

About dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium

dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium (PubChem CID 134346440) has the molecular formula C18H36NO5S+ and a molecular weight of 378.56 g/mol. Its IUPAC name is dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
PubChem CID134346440
Molecular FormulaC18H36NO5S+
Molecular Weight378.56 g/mol
Exact Mass378.23
IUPAC Namedibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O
InChIInChI=1S/C18H35NO5S/c1-5-7-11-19(12-8-6-2,14-10-16-25(21,22)23)13-9-15-24-18(20)17(3)4/h3,5-16H2,1-2,4H3/p+1
InChIKeyGJNMCFWVBUKWGC-UHFFFAOYSA-O
XLogP3.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
methane;nonyl 2-methylprop-2-enoate
CID 174847930
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium (CID 134346440) is dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium is C=C(C)C(=O)OCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O.
What is the InChIKey of dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium?
The InChIKey is GJNMCFWVBUKWGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35NO5S/c1-5-7-11-19(12-8-6-2,14-10-16-25(21,22)23)13-9-15-24-18(20)17(3)4/h3,5-16H2,1-2,4H3/p+1.
What are the key properties of dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium?
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium has a molecular weight of 378.56 g/mol, XLogP of 3.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 134346440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).