[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride

C31H56ClN3O4 — CID 164614971

IUPAC[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride
SMILESCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-]
InChIInChI=1S/C31H55N3O4.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19-29(36)32-20-21-34(4,5)22-28-26(23-35)27-24-37-30(18-7-2)38-31(27)25(3)33-28;/h30,35H,6-24H2,1-5H3;1H
InChIKeyDGMLNBADQNKHHN-UHFFFAOYSA-N
MW570.26 g/mol
LogP3.32
Rot. Bonds20

About [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride

[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride (PubChem CID 164614971) has the molecular formula C31H56ClN3O4 and a molecular weight of 570.26 g/mol. Its IUPAC name is [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride.

Molecular Properties

Compound Name[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride
PubChem CID164614971
Molecular FormulaC31H56ClN3O4
Molecular Weight570.26 g/mol
Exact Mass569.40
IUPAC Name[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride
SMILESCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-]
InChIInChI=1S/C31H55N3O4.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19-29(36)32-20-21-34(4,5)22-28-26(23-35)27-24-37-30(18-7-2)38-31(27)25(3)33-28;/h30,35H,6-24H2,1-5H3;1H
InChIKeyDGMLNBADQNKHHN-UHFFFAOYSA-N
XLogP3.32
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.26
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
CID 164614114
dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
CID 164617141
2-[2-(decanoylamino)ethyl-dimethylazaniumyl]ethanolate
CID 10469263
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
CID 164623168
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride?
The IUPAC name of [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride (CID 164614971) is [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride.
What is the SMILES notation for [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride?
The canonical SMILES for [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride is CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-].
What is the InChIKey of [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride?
The InChIKey is DGMLNBADQNKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O4.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-19-29(36)32-20-21-34(4,5)22-28-26(23-35)27-24-37-30(18-7-2)38-31(27)25(3)33-28;/h30,35H,6-24H2,1-5H3;1H.
What are the key properties of [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride?
[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride has a molecular weight of 570.26 g/mol, XLogP of 3.32, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride is sourced from PubChem (CID 164614971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).