3-aminopropyl-dimethyl-prop-2-enylazanium chloride

C8H19ClN2 — CID 3017460

IUPAC3-aminopropyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C8H19N2.ClH/c1-4-7-10(2,3)8-5-6-9;/h4H,1,5-9H2,2-3H3;1H/q+1;/p-1
InChIKeyVIRJQDGMPFQQHS-UHFFFAOYSA-M
MW178.71 g/mol
LogP-2.40
Rot. Bonds5

About 3-aminopropyl-dimethyl-prop-2-enylazanium chloride

3-aminopropyl-dimethyl-prop-2-enylazanium chloride (PubChem CID 3017460) has the molecular formula C8H19ClN2 and a molecular weight of 178.71 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-prop-2-enylazanium chloride
PubChem CID3017460
Molecular FormulaC8H19ClN2
Molecular Weight178.71 g/mol
Exact Mass178.12
IUPAC Name3-aminopropyl-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C8H19N2.ClH/c1-4-7-10(2,3)8-5-6-9;/h4H,1,5-9H2,2-3H3;1H/q+1;/p-1
InChIKeyVIRJQDGMPFQQHS-UHFFFAOYSA-M
XLogP-2.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.71
LogP ≤ 5-2.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-aminopropyl-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of 3-aminopropyl-dimethyl-prop-2-enylazanium chloride (CID 3017460) is 3-aminopropyl-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for 3-aminopropyl-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for 3-aminopropyl-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)CCCN.[Cl-].
What is the InChIKey of 3-aminopropyl-dimethyl-prop-2-enylazanium chloride?
The InChIKey is VIRJQDGMPFQQHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N2.ClH/c1-4-7-10(2,3)8-5-6-9;/h4H,1,5-9H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 3-aminopropyl-dimethyl-prop-2-enylazanium chloride?
3-aminopropyl-dimethyl-prop-2-enylazanium chloride has a molecular weight of 178.71 g/mol, XLogP of -2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 3017460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).