3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide

C16H19BrClN — CID 11958724

IUPAC3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1.[Br-]
InChIInChI=1S/C16H19ClN.BrH/c1-4-12-18(5-2,6-3)13-8-10-15-9-7-11-16(17)14-15;/h1,7,9,11,14H,5-6,12-13H2,2-3H3;1H/q+1;/p-1
InChIKeyWOLXNNBUDIKQGX-UHFFFAOYSA-M
MW340.69 g/mol
LogP0.19
Rot. Bonds4

About 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide

3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide (PubChem CID 11958724) has the molecular formula C16H19BrClN and a molecular weight of 340.69 g/mol. Its IUPAC name is 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide.

Molecular Properties

Compound Name3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide
PubChem CID11958724
Molecular FormulaC16H19BrClN
Molecular Weight340.69 g/mol
Exact Mass339.04
IUPAC Name3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1.[Br-]
InChIInChI=1S/C16H19ClN.BrH/c1-4-12-18(5-2,6-3)13-8-10-15-9-7-11-16(17)14-15;/h1,7,9,11,14H,5-6,12-13H2,2-3H3;1H/q+1;/p-1
InChIKeyWOLXNNBUDIKQGX-UHFFFAOYSA-M
XLogP0.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide?
The IUPAC name of 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide (CID 11958724) is 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide.
What is the SMILES notation for 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide?
The canonical SMILES for 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide is C#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1.[Br-].
What is the InChIKey of 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide?
The InChIKey is WOLXNNBUDIKQGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19ClN.BrH/c1-4-12-18(5-2,6-3)13-8-10-15-9-7-11-16(17)14-15;/h1,7,9,11,14H,5-6,12-13H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide?
3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide has a molecular weight of 340.69 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)prop-2-ynyl-diethyl-prop-2-ynylazanium bromide is sourced from PubChem (CID 11958724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).