diethyl-(3-hydroxypropyl)-methylazanium chloride

C8H20ClNO — CID 3082343

IUPACdiethyl-(3-hydroxypropyl)-methylazanium chloride
SMILESCC[N+](C)(CC)CCCO.[Cl-]
InChIInChI=1S/C8H20NO.ClH/c1-4-9(3,5-2)7-6-8-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyIAYDRPZUPDPOTO-UHFFFAOYSA-M
MW181.71 g/mol
LogP-2.14
Rot. Bonds5

About diethyl-(3-hydroxypropyl)-methylazanium chloride

diethyl-(3-hydroxypropyl)-methylazanium chloride (PubChem CID 3082343) has the molecular formula C8H20ClNO and a molecular weight of 181.71 g/mol. Its IUPAC name is diethyl-(3-hydroxypropyl)-methylazanium chloride.

Molecular Properties

Compound Namediethyl-(3-hydroxypropyl)-methylazanium chloride
PubChem CID3082343
Molecular FormulaC8H20ClNO
Molecular Weight181.71 g/mol
Exact Mass181.12
IUPAC Namediethyl-(3-hydroxypropyl)-methylazanium chloride
SMILESCC[N+](C)(CC)CCCO.[Cl-]
InChIInChI=1S/C8H20NO.ClH/c1-4-9(3,5-2)7-6-8-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyIAYDRPZUPDPOTO-UHFFFAOYSA-M
XLogP-2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.71
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 diethyl-(3-hydroxypropyl)-methylazanium chloride?
The IUPAC name of diethyl-(3-hydroxypropyl)-methylazanium chloride (CID 3082343) is diethyl-(3-hydroxypropyl)-methylazanium chloride.
What is the SMILES notation for diethyl-(3-hydroxypropyl)-methylazanium chloride?
The canonical SMILES for diethyl-(3-hydroxypropyl)-methylazanium chloride is CC[N+](C)(CC)CCCO.[Cl-].
What is the InChIKey of diethyl-(3-hydroxypropyl)-methylazanium chloride?
The InChIKey is IAYDRPZUPDPOTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20NO.ClH/c1-4-9(3,5-2)7-6-8-10;/h10H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-(3-hydroxypropyl)-methylazanium chloride?
diethyl-(3-hydroxypropyl)-methylazanium chloride has a molecular weight of 181.71 g/mol, XLogP of -2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-hydroxypropyl)-methylazanium chloride is sourced from PubChem (CID 3082343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).