3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium

C32H58N3O3+ — CID 164623168

IUPAC3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2
InChIInChI=1S/C32H57N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(36)33-22-20-23-35(5,6)25-28-24-34-27(2)31-29(28)26-37-32(3,4)38-31/h24H,7-23,25-26H2,1-6H3/p+1
InChIKeyBVSVCMWCNWUQBU-UHFFFAOYSA-O
MW532.83 g/mol
LogP7.60
Rot. Bonds20

About 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium

3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium (PubChem CID 164623168) has the molecular formula C32H58N3O3+ and a molecular weight of 532.83 g/mol. Its IUPAC name is 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium.

Molecular Properties

Compound Name3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
PubChem CID164623168
Molecular FormulaC32H58N3O3+
Molecular Weight532.83 g/mol
Exact Mass532.45
IUPAC Name3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2
InChIInChI=1S/C32H57N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(36)33-22-20-23-35(5,6)25-28-24-34-27(2)31-29(28)26-37-32(3,4)38-31/h24H,7-23,25-26H2,1-6H3/p+1
InChIKeyBVSVCMWCNWUQBU-UHFFFAOYSA-O
XLogP7.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.83
LogP ≤ 57.60
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

dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
CID 164626112
3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
CID 164611773
3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
CID 164614114
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
CID 164617141
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819

Frequently Asked Questions

What is the IUPAC name of 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The IUPAC name of 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium (CID 164623168) is 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium.
What is the SMILES notation for 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The canonical SMILES for 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium is CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.
What is the InChIKey of 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The InChIKey is BVSVCMWCNWUQBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H57N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(36)33-22-20-23-35(5,6)25-28-24-34-27(2)31-29(28)26-37-32(3,4)38-31/h24H,7-23,25-26H2,1-6H3/p+1.
What are the key properties of 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium has a molecular weight of 532.83 g/mol, XLogP of 7.60, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium is sourced from PubChem (CID 164623168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).