N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride

C8H18ClN3 — CID 15884328

IUPACN-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride
SMILESCCNC1=NCCC[N+]1(C)C.[Cl-]
InChIInChI=1S/C8H18N3.ClH/c1-4-9-8-10-6-5-7-11(8,2)3;/h4-7H2,1-3H3,(H,9,10);1H/q+1;/p-1
InChIKeyJGOOQFBVYPOANM-UHFFFAOYSA-M
MW191.71 g/mol
LogP-2.56
Rot. Bonds1

About N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride

N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride (PubChem CID 15884328) has the molecular formula C8H18ClN3 and a molecular weight of 191.71 g/mol. Its IUPAC name is N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride.

Molecular Properties

Compound NameN-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride
PubChem CID15884328
Molecular FormulaC8H18ClN3
Molecular Weight191.71 g/mol
Exact Mass191.12
IUPAC NameN-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride
SMILESCCNC1=NCCC[N+]1(C)C.[Cl-]
InChIInChI=1S/C8H18N3.ClH/c1-4-9-8-10-6-5-7-11(8,2)3;/h4-7H2,1-3H3,(H,9,10);1H/q+1;/p-1
InChIKeyJGOOQFBVYPOANM-UHFFFAOYSA-M
XLogP-2.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.71
LogP ≤ 5-2.56
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 N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride?
The IUPAC name of N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride (CID 15884328) is N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride.
What is the SMILES notation for N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride?
The canonical SMILES for N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride is CCNC1=NCCC[N+]1(C)C.[Cl-].
What is the InChIKey of N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride?
The InChIKey is JGOOQFBVYPOANM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N3.ClH/c1-4-9-8-10-6-5-7-11(8,2)3;/h4-7H2,1-3H3,(H,9,10);1H/q+1;/p-1.
What are the key properties of N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride?
N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride has a molecular weight of 191.71 g/mol, XLogP of -2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-amine chloride is sourced from PubChem (CID 15884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).