3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium

C19H39N2O5S+ — CID 123614779

IUPAC3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
SMILESC=CCCCCCCCC(=O)NCCC[N+](C)(CC)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O5S/c1-4-6-7-8-9-10-11-13-19(23)20-14-12-15-21(3,5-2)16-18(22)17-27(24,25)26/h4,18,22H,1,5-17H2,2-3H3,(H-,20,23,24,25,26)/p+1
InChIKeyTVOXHHYVIIIZDE-UHFFFAOYSA-O
MW407.60 g/mol
LogP2.12
Rot. Bonds17

About 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium

3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium (PubChem CID 123614779) has the molecular formula C19H39N2O5S+ and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium.

Molecular Properties

Compound Name3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
PubChem CID123614779
Molecular FormulaC19H39N2O5S+
Molecular Weight407.60 g/mol
Exact Mass407.26
IUPAC Name3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
SMILESC=CCCCCCCCC(=O)NCCC[N+](C)(CC)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O5S/c1-4-6-7-8-9-10-11-13-19(23)20-14-12-15-21(3,5-2)16-18(22)17-27(24,25)26/h4,18,22H,1,5-17H2,2-3H3,(H-,20,23,24,25,26)/p+1
InChIKeyTVOXHHYVIIIZDE-UHFFFAOYSA-O
XLogP2.12
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
CID 137426918
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
CID 15007478
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 162051324
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245

Frequently Asked Questions

What is the IUPAC name of 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium?
The IUPAC name of 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium (CID 123614779) is 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium.
What is the SMILES notation for 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium?
The canonical SMILES for 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium is C=CCCCCCCCC(=O)NCCC[N+](C)(CC)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium?
The InChIKey is TVOXHHYVIIIZDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H38N2O5S/c1-4-6-7-8-9-10-11-13-19(23)20-14-12-15-21(3,5-2)16-18(22)17-27(24,25)26/h4,18,22H,1,5-17H2,2-3H3,(H-,20,23,24,25,26)/p+1.
What are the key properties of 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium?
3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium has a molecular weight of 407.60 g/mol, XLogP of 2.12, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium is sourced from PubChem (CID 123614779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).