dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide

C20H20BrN — CID 13182483

IUPACdimethyl-bis(3-phenylprop-2-ynyl)azanium bromide
SMILESC[N+](C)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C20H20N.BrH/c1-21(2,17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyHAGFGBJWTFLEOO-UHFFFAOYSA-M
MW354.29 g/mol
LogP0.17
Rot. Bonds2

About dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide

dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide (PubChem CID 13182483) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-bis(3-phenylprop-2-ynyl)azanium bromide
PubChem CID13182483
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC Namedimethyl-bis(3-phenylprop-2-ynyl)azanium bromide
SMILESC[N+](C)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C20H20N.BrH/c1-21(2,17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyHAGFGBJWTFLEOO-UHFFFAOYSA-M
XLogP0.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 50.17
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 dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
The IUPAC name of dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide (CID 13182483) is dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide.
What is the SMILES notation for dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
The canonical SMILES for dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide is C[N+](C)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-].
What is the InChIKey of dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
The InChIKey is HAGFGBJWTFLEOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N.BrH/c1-21(2,17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide has a molecular weight of 354.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(3-phenylprop-2-ynyl)azanium bromide is sourced from PubChem (CID 13182483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).