2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium

C22H47NO4PS+ — CID 19803326

IUPAC2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium
SMILESC=C(C(N)=O)C(CC)S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C6H11NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(12(9,10)11)4(2)6(7)8/h5-16H2,1-4H3;5H,2-3H2,1H3,(H2,7,8)(H,9,10,11)/q+1;
InChIKeyXEUXPIMCHSXDQQ-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.90
Rot. Bonds16

About 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium

2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium (PubChem CID 19803326) has the molecular formula C22H47NO4PS+ and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium
PubChem CID19803326
Molecular FormulaC22H47NO4PS+
Molecular Weight452.66 g/mol
Exact Mass452.30
IUPAC Name2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium
SMILESC=C(C(N)=O)C(CC)S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C6H11NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(12(9,10)11)4(2)6(7)8/h5-16H2,1-4H3;5H,2-3H2,1H3,(H2,7,8)(H,9,10,11)/q+1;
InChIKeyXEUXPIMCHSXDQQ-UHFFFAOYSA-N
XLogP5.90
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium?
The IUPAC name of 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium (CID 19803326) is 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium.
What is the SMILES notation for 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium?
The canonical SMILES for 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium is C=C(C(N)=O)C(CC)S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium?
The InChIKey is XEUXPIMCHSXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C6H11NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(12(9,10)11)4(2)6(7)8/h5-16H2,1-4H3;5H,2-3H2,1H3,(H2,7,8)(H,9,10,11)/q+1;.
What are the key properties of 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium?
2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium has a molecular weight of 452.66 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium is sourced from PubChem (CID 19803326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).