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

C32H57ClN2O4 — CID 164611426

IUPAC3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-]
InChIInChI=1S/C32H57N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(35)36-23-20-22-34(5,6)25-28-24-33-27(2)31-29(28)26-37-32(3,4)38-31;/h24H,7-23,25-26H2,1-6H3;1H/q+1;/p-1
InChIKeyGHOAHGKLWZMLLQ-UHFFFAOYSA-M
MW569.27 g/mol
LogP5.03
Rot. Bonds20

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

3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (PubChem CID 164611426) has the molecular formula C32H57ClN2O4 and a molecular weight of 569.27 g/mol. Its IUPAC name is 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

Molecular Properties

Compound Name3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
PubChem CID164611426
Molecular FormulaC32H57ClN2O4
Molecular Weight569.27 g/mol
Exact Mass568.40
IUPAC Name3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-]
InChIInChI=1S/C32H57N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(35)36-23-20-22-34(5,6)25-28-24-33-27(2)31-29(28)26-37-32(3,4)38-31;/h24H,7-23,25-26H2,1-6H3;1H/q+1;/p-1
InChIKeyGHOAHGKLWZMLLQ-UHFFFAOYSA-M
XLogP5.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.27
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The IUPAC name of 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (CID 164611426) is 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.
What is the SMILES notation for 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The canonical SMILES for 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-].
What is the InChIKey of 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The InChIKey is GHOAHGKLWZMLLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H57N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(35)36-23-20-22-34(5,6)25-28-24-33-27(2)31-29(28)26-37-32(3,4)38-31;/h24H,7-23,25-26H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride has a molecular weight of 569.27 g/mol, XLogP of 5.03, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is sourced from PubChem (CID 164611426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).