ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride

C46H93ClN2O4 — CID 88681525

IUPACethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOCC(C)[N+](C)(CC)CCC(=O)OCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C46H92N2O4.ClH/c1-6-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-45(49)47-39-36-41-51-43-44(4)48(5,8-3)40-38-46(50)52-42-35-33-31-29-27-25-22-20-18-16-14-12-10-7-2;/h44H,6-43H2,1-5H3;1H
InChIKeyHQNJNCHLANPPIP-UHFFFAOYSA-N
MW773.71 g/mol
LogP10.04
Rot. Bonds42

About ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride

ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride (PubChem CID 88681525) has the molecular formula C46H93ClN2O4 and a molecular weight of 773.71 g/mol. Its IUPAC name is ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride.

Molecular Properties

Compound Nameethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride
PubChem CID88681525
Molecular FormulaC46H93ClN2O4
Molecular Weight773.71 g/mol
Exact Mass772.68
IUPAC Nameethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOCC(C)[N+](C)(CC)CCC(=O)OCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C46H92N2O4.ClH/c1-6-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-45(49)47-39-36-41-51-43-44(4)48(5,8-3)40-38-46(50)52-42-35-33-31-29-27-25-22-20-18-16-14-12-10-7-2;/h44H,6-43H2,1-5H3;1H
InChIKeyHQNJNCHLANPPIP-UHFFFAOYSA-N
XLogP10.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.71
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
CID 131635385
dodecyl 3-(octanoylamino)propanoate
CID 91714455
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
CID 176637532
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
bis[2-(hexadecanoylamino)ethyl] 2-[2-(hexadecanoylamino)ethoxymethyl]pentanedioate
CID 176637531
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
CID 139603353
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
CID 173166751
2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502

Frequently Asked Questions

What is the IUPAC name of ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride?
The IUPAC name of ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride (CID 88681525) is ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride.
What is the SMILES notation for ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride?
The canonical SMILES for ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride is CCCCCCCCCCCCCCCCCC(=O)NCCCOCC(C)[N+](C)(CC)CCC(=O)OCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride?
The InChIKey is HQNJNCHLANPPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N2O4.ClH/c1-6-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-45(49)47-39-36-41-51-43-44(4)48(5,8-3)40-38-46(50)52-42-35-33-31-29-27-25-22-20-18-16-14-12-10-7-2;/h44H,6-43H2,1-5H3;1H.
What are the key properties of ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride?
ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride has a molecular weight of 773.71 g/mol, XLogP of 10.04, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride is sourced from PubChem (CID 88681525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).