2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride

C17H36ClNO2 — CID 25101793

IUPAC2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride
SMILESCCCC(CCC)CCCC1COCC[N+]1(C)CCO.[Cl-]
InChIInChI=1S/C17H36NO2.ClH/c1-4-7-16(8-5-2)9-6-10-17-15-20-14-12-18(17,3)11-13-19;/h16-17,19H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyAVQSTEFEEJRWCK-UHFFFAOYSA-M
MW321.93 g/mol
LogP0.21
Rot. Bonds10

About 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride

2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride (PubChem CID 25101793) has the molecular formula C17H36ClNO2 and a molecular weight of 321.93 g/mol. Its IUPAC name is 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride.

Molecular Properties

Compound Name2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride
PubChem CID25101793
Molecular FormulaC17H36ClNO2
Molecular Weight321.93 g/mol
Exact Mass321.24
IUPAC Name2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride
SMILESCCCC(CCC)CCCC1COCC[N+]1(C)CCO.[Cl-]
InChIInChI=1S/C17H36NO2.ClH/c1-4-7-16(8-5-2)9-6-10-17-15-20-14-12-18(17,3)11-13-19;/h16-17,19H,4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyAVQSTEFEEJRWCK-UHFFFAOYSA-M
XLogP0.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.93
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride?
The IUPAC name of 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride (CID 25101793) is 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride.
What is the SMILES notation for 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride?
The canonical SMILES for 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride is CCCC(CCC)CCCC1COCC[N+]1(C)CCO.[Cl-].
What is the InChIKey of 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride?
The InChIKey is AVQSTEFEEJRWCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO2.ClH/c1-4-7-16(8-5-2)9-6-10-17-15-20-14-12-18(17,3)11-13-19;/h16-17,19H,4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride?
2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride has a molecular weight of 321.93 g/mol, XLogP of 0.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(4-propylheptyl)morpholin-4-ium-4-yl]ethanol chloride is sourced from PubChem (CID 25101793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).