3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium

C31H64N4O3+2 — CID 160759465

IUPAC3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
SMILESC=CCCCCCCCC(=O)NCCC[N+](C)(C)C.C=CCCCCCCCC(=O)NCCC[N+](C)(C)O
InChIInChI=1S/C16H32N2O.C15H30N2O2/c1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19/h5H,1,6-15H2,2-4H3;4,19H,1,5-14H2,2-3H3/p+2
InChIKeyLPKZVHDCCIOPND-UHFFFAOYSA-P
MW540.88 g/mol
LogP5.99
Rot. Bonds24

About 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium

3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium (PubChem CID 160759465) has the molecular formula C31H64N4O3+2 and a molecular weight of 540.88 g/mol. Its IUPAC name is 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
PubChem CID160759465
Molecular FormulaC31H64N4O3+2
Molecular Weight540.88 g/mol
Exact Mass540.50
IUPAC Name3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
SMILESC=CCCCCCCCC(=O)NCCC[N+](C)(C)C.C=CCCCCCCCC(=O)NCCC[N+](C)(C)O
InChIInChI=1S/C16H32N2O.C15H30N2O2/c1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19/h5H,1,6-15H2,2-4H3;4,19H,1,5-14H2,2-3H3/p+2
InChIKeyLPKZVHDCCIOPND-UHFFFAOYSA-P
XLogP5.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
CID 163969534
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
CID 170027520
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-bis[(oct-7-enoylamino)methyl]azanium
CID 102117908
N-[3-[2-[3-(undec-10-enoylamino)propylamino]ethylamino]propyl]undec-10-enamide
CID 59864047
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
CID 15007478
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102
trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
CID 101009162
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812

Frequently Asked Questions

What is the IUPAC name of 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium?
The IUPAC name of 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium (CID 160759465) is 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium.
What is the SMILES notation for 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium?
The canonical SMILES for 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium is C=CCCCCCCCC(=O)NCCC[N+](C)(C)C.C=CCCCCCCCC(=O)NCCC[N+](C)(C)O.
What is the InChIKey of 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium?
The InChIKey is LPKZVHDCCIOPND-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H32N2O.C15H30N2O2/c1-5-6-7-8-9-10-11-13-16(19)17-14-12-15-18(2,3)4;1-4-5-6-7-8-9-10-12-15(18)16-13-11-14-17(2,3)19/h5H,1,6-15H2,2-4H3;4,19H,1,5-14H2,2-3H3/p+2.
What are the key properties of 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium?
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium has a molecular weight of 540.88 g/mol, XLogP of 5.99, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium is sourced from PubChem (CID 160759465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).