3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate

C7H15ClN2O4 — CID 85299619

IUPAC3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate
SMILESCN(C)C=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H15N2.ClHO4/c1-8(2)6-5-7-9(3)4;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKPEJCTFEDXAYIE-UHFFFAOYSA-M
MW226.66 g/mol
LogP-4.35
Rot. Bonds2

About 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate

3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate (PubChem CID 85299619) has the molecular formula C7H15ClN2O4 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate.

Molecular Properties

Compound Name3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate
PubChem CID85299619
Molecular FormulaC7H15ClN2O4
Molecular Weight226.66 g/mol
Exact Mass226.07
IUPAC Name3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate
SMILESCN(C)C=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H15N2.ClHO4/c1-8(2)6-5-7-9(3)4;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKPEJCTFEDXAYIE-UHFFFAOYSA-M
XLogP-4.35
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-4.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate?
The IUPAC name of 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate (CID 85299619) is 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate.
What is the SMILES notation for 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate?
The canonical SMILES for 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate is CN(C)C=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate?
The InChIKey is KPEJCTFEDXAYIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.ClHO4/c1-8(2)6-5-7-9(3)4;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate?
3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate has a molecular weight of 226.66 g/mol, XLogP of -4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)prop-2-enylidene-dimethylazanium perchlorate is sourced from PubChem (CID 85299619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).