methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium

C43H86N2O5+2 — CID 58040611

IUPACmethyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+]1(C)CCOCC1)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-38-49-42(46)30-34-44(3,32-29-33-45(4)36-40-48-41-37-45)35-31-43(47)50-39-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3/q+2
InChIKeyGJNRYWVBQNIQDU-UHFFFAOYSA-N
MW711.17 g/mol
LogP10.57
Rot. Bonds36

About methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium

methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium (PubChem CID 58040611) has the molecular formula C43H86N2O5+2 and a molecular weight of 711.17 g/mol. Its IUPAC name is methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium.

Molecular Properties

Compound Namemethyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium
PubChem CID58040611
Molecular FormulaC43H86N2O5+2
Molecular Weight711.17 g/mol
Exact Mass710.65
IUPAC Namemethyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+]1(C)CCOCC1)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-38-49-42(46)30-34-44(3,32-29-33-45(4)36-40-48-41-37-45)35-31-43(47)50-39-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3/q+2
InChIKeyGJNRYWVBQNIQDU-UHFFFAOYSA-N
XLogP10.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Tetradecyl 3-[4-(3-oxo-3-tetradecoxypropyl)piperazin-1-yl]propanoate
CID 22340943
N-methyl-N,N-bis[2-(octadecyloxycarbonyl)ethyl]amine
CID 129854516
Bis[3-[dimethyl-(2-octoxy-2-oxoethyl)azaniumyl]propyl]-methyl-(2-octoxy-2-oxoethyl)azanium
CID 137628770
3-[Bis[3-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]propyl]amino]propyl-(2-dodecoxy-2-oxoethyl)-dimethylazanium
CID 137628870
(2-Decoxy-2-oxoethyl)-[2-[4-(2-decoxy-2-oxoethyl)-4-methylpiperazin-4-ium-1-yl]ethyl]-dimethylazanium
CID 137629641
Bis[3-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]propyl]-methyl-(2-nonoxy-2-oxoethyl)azanium
CID 137629642
3-[Bis[3-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]propyl]amino]propyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium
CID 137629649
3-[Bis[3-[dimethyl-(2-octoxy-2-oxoethyl)azaniumyl]propyl]amino]propyl-dimethyl-(2-octoxy-2-oxoethyl)azanium
CID 137629650
Dimethyl-[2-[4-methyl-4-(2-oxo-2-tetradecoxyethyl)piperazin-4-ium-1-yl]ethyl]-(2-oxo-2-tetradecoxyethyl)azanium
CID 137629736
Bis[3-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]propyl]-methyl-(2-oxo-2-tetradecoxyethyl)azanium
CID 137629738
3-[Bis[3-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]propyl]amino]propyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium
CID 137629775
3-[Bis[3-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]propyl]amino]propyl-(2-decoxy-2-oxoethyl)-dimethylazanium
CID 137629810

Frequently Asked Questions

What is the IUPAC name of methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium?
The IUPAC name of methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium (CID 58040611) is methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium.
What is the SMILES notation for methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium?
The canonical SMILES for methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium is CCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+]1(C)CCOCC1)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium?
The InChIKey is GJNRYWVBQNIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-38-49-42(46)30-34-44(3,32-29-33-45(4)36-40-48-41-37-45)35-31-43(47)50-39-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3/q+2.
What are the key properties of methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium?
methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium has a molecular weight of 711.17 g/mol, XLogP of 10.57, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium is sourced from PubChem (CID 58040611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).