3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride

C47H95ClN2O3 — CID 131635385

IUPAC3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C47H94N2O3.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-40-46(50)48-41-38-42-49(4,5)44-47(51)52-43-37-34-31-28-25-22-19-20-23-26-29-32-35-39-45(2)3;/h45H,6-44H2,1-5H3;1H
InChIKeyYYENKHBZWMBASM-UHFFFAOYSA-N
MW771.74 g/mol
LogP11.06
Rot. Bonds42

About 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride

3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride (PubChem CID 131635385) has the molecular formula C47H95ClN2O3 and a molecular weight of 771.74 g/mol. Its IUPAC name is 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride.

Molecular Properties

Compound Name3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
PubChem CID131635385
Molecular FormulaC47H95ClN2O3
Molecular Weight771.74 g/mol
Exact Mass770.70
IUPAC Name3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C47H94N2O3.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-40-46(50)48-41-38-42-49(4,5)44-47(51)52-43-37-34-31-28-25-22-19-20-23-26-29-32-35-39-45(2)3;/h45H,6-44H2,1-5H3;1H
InChIKeyYYENKHBZWMBASM-UHFFFAOYSA-N
XLogP11.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.74
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
N-hexyl-6-methylheptanamide
CID 141197249
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-butyl-7-methyloctanamide
CID 154028337
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
ethyl-(3-hexadecoxy-3-oxopropyl)-methyl-[1-[3-(octadecanoylamino)propoxy]propan-2-yl]azanium chloride
CID 88681525
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
CID 173166751
9-methyldecyl decanoate
CID 139914420

Frequently Asked Questions

What is the IUPAC name of 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?
The IUPAC name of 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride (CID 131635385) is 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride.
What is the SMILES notation for 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?
The canonical SMILES for 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C.[Cl-].
What is the InChIKey of 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?
The InChIKey is YYENKHBZWMBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O3.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-40-46(50)48-41-38-42-49(4,5)44-47(51)52-43-37-34-31-28-25-22-19-20-23-26-29-32-35-39-45(2)3;/h45H,6-44H2,1-5H3;1H.
What are the key properties of 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride?
3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride has a molecular weight of 771.74 g/mol, XLogP of 11.06, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 131635385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).