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

C29H51ClN2O4 — CID 164610498

IUPAC3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-]
InChIInChI=1S/C29H51N2O4.ClH/c1-6-8-9-10-11-12-13-14-15-18-27(32)33-20-16-19-31(4,5)22-25-21-30-24(3)29-26(25)23-34-28(35-29)17-7-2;/h21,28H,6-20,22-23H2,1-5H3;1H/q+1;/p-1
InChIKeyACWOMTTZLDWTOC-UHFFFAOYSA-M
MW527.19 g/mol
LogP3.86
Rot. Bonds18

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

3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (PubChem CID 164610498) has the molecular formula C29H51ClN2O4 and a molecular weight of 527.19 g/mol. Its IUPAC name is 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

Molecular Properties

Compound Name3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
PubChem CID164610498
Molecular FormulaC29H51ClN2O4
Molecular Weight527.19 g/mol
Exact Mass526.35
IUPAC Name3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-]
InChIInChI=1S/C29H51N2O4.ClH/c1-6-8-9-10-11-12-13-14-15-18-27(32)33-20-16-19-31(4,5)22-25-21-30-24(3)29-26(25)23-34-28(35-29)17-7-2;/h21,28H,6-20,22-23H2,1-5H3;1H/q+1;/p-1
InChIKeyACWOMTTZLDWTOC-UHFFFAOYSA-M
XLogP3.86
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.19
LogP ≤ 53.86
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-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The IUPAC name of 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (CID 164610498) is 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.
What is the SMILES notation for 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The canonical SMILES for 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is CCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-].
What is the InChIKey of 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
The InChIKey is ACWOMTTZLDWTOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H51N2O4.ClH/c1-6-8-9-10-11-12-13-14-15-18-27(32)33-20-16-19-31(4,5)22-25-21-30-24(3)29-26(25)23-34-28(35-29)17-7-2;/h21,28H,6-20,22-23H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?
3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride has a molecular weight of 527.19 g/mol, XLogP of 3.86, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyloxypropyl-dimethyl-[(8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is sourced from PubChem (CID 164610498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).