dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide

C17H20BrN — CID 11957161

IUPACdimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)C(C#Cc1ccccc1)CC=C.[Br-]
InChIInChI=1S/C17H20N.BrH/c1-5-10-17(18(3,4)15-6-2)14-13-16-11-8-7-9-12-16;/h2,5,7-9,11-12,17H,1,10,15H2,3-4H3;1H/q+1;/p-1
InChIKeyCNWKFWRDOUBVRH-UHFFFAOYSA-M
MW318.26 g/mol
LogP-0.30
Rot. Bonds4

About dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide

dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide (PubChem CID 11957161) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namedimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide
PubChem CID11957161
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Namedimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)C(C#Cc1ccccc1)CC=C.[Br-]
InChIInChI=1S/C17H20N.BrH/c1-5-10-17(18(3,4)15-6-2)14-13-16-11-8-7-9-12-16;/h2,5,7-9,11-12,17H,1,10,15H2,3-4H3;1H/q+1;/p-1
InChIKeyCNWKFWRDOUBVRH-UHFFFAOYSA-M
XLogP-0.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide?
The IUPAC name of dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide (CID 11957161) is dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide.
What is the SMILES notation for dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide?
The canonical SMILES for dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide is C#CC[N+](C)(C)C(C#Cc1ccccc1)CC=C.[Br-].
What is the InChIKey of dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide?
The InChIKey is CNWKFWRDOUBVRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N.BrH/c1-5-10-17(18(3,4)15-6-2)14-13-16-11-8-7-9-12-16;/h2,5,7-9,11-12,17H,1,10,15H2,3-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide?
dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide has a molecular weight of 318.26 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-phenylhex-5-en-1-yn-3-yl)-prop-2-ynylazanium bromide is sourced from PubChem (CID 11957161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).