dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium

C16H32NO5S+ — CID 134346580

IUPACdibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
SMILESC=CC(=O)OC[N+](CCCC)(CCCC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C16H31NO5S/c1-5-8-11-17(12-9-6-2,14-22-16(18)7-3)15(4)10-13-23(19,20)21/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1
InChIKeyRHUOSRDMQIJKDF-UHFFFAOYSA-O
MW350.50 g/mol
LogP2.76
Rot. Bonds13

About dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium

dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium (PubChem CID 134346580) has the molecular formula C16H32NO5S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium.

Molecular Properties

Compound Namedibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
PubChem CID134346580
Molecular FormulaC16H32NO5S+
Molecular Weight350.50 g/mol
Exact Mass350.20
IUPAC Namedibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
SMILESC=CC(=O)OC[N+](CCCC)(CCCC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C16H31NO5S/c1-5-8-11-17(12-9-6-2,14-22-16(18)7-3)15(4)10-13-23(19,20)21/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1
InChIKeyRHUOSRDMQIJKDF-UHFFFAOYSA-O
XLogP2.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium?
The IUPAC name of dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium (CID 134346580) is dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium.
What is the SMILES notation for dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium?
The canonical SMILES for dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium is C=CC(=O)OC[N+](CCCC)(CCCC)C(C)CCS(=O)(=O)O.
What is the InChIKey of dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium?
The InChIKey is RHUOSRDMQIJKDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31NO5S/c1-5-8-11-17(12-9-6-2,14-22-16(18)7-3)15(4)10-13-23(19,20)21/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1.
What are the key properties of dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium?
dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium has a molecular weight of 350.50 g/mol, XLogP of 2.76, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium is sourced from PubChem (CID 134346580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).