3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide

C24H29Br2N — CID 138374019

IUPAC3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide
SMILESCCC[N+](CC#Cc1ccc(Br)cc1)(CC=Cc1ccccc1)CCC.[Br-]
InChIInChI=1S/C24H29BrN.BrH/c1-3-18-26(19-4-2,20-8-12-22-10-6-5-7-11-22)21-9-13-23-14-16-24(25)17-15-23;/h5-8,10-12,14-17H,3-4,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyIVWBTAKEQCKVTQ-UHFFFAOYSA-M
MW491.31 g/mol
LogP3.15
Rot. Bonds8

About 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide

3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide (PubChem CID 138374019) has the molecular formula C24H29Br2N and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide.

Molecular Properties

Compound Name3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide
PubChem CID138374019
Molecular FormulaC24H29Br2N
Molecular Weight491.31 g/mol
Exact Mass489.07
IUPAC Name3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide
SMILESCCC[N+](CC#Cc1ccc(Br)cc1)(CC=Cc1ccccc1)CCC.[Br-]
InChIInChI=1S/C24H29BrN.BrH/c1-3-18-26(19-4-2,20-8-12-22-10-6-5-7-11-22)21-9-13-23-14-16-24(25)17-15-23;/h5-8,10-12,14-17H,3-4,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyIVWBTAKEQCKVTQ-UHFFFAOYSA-M
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.15
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-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide?
The IUPAC name of 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide (CID 138374019) is 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide.
What is the SMILES notation for 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide?
The canonical SMILES for 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide is CCC[N+](CC#Cc1ccc(Br)cc1)(CC=Cc1ccccc1)CCC.[Br-].
What is the InChIKey of 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide?
The InChIKey is IVWBTAKEQCKVTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29BrN.BrH/c1-3-18-26(19-4-2,20-8-12-22-10-6-5-7-11-22)21-9-13-23-14-16-24(25)17-15-23;/h5-8,10-12,14-17H,3-4,18-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide?
3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide has a molecular weight of 491.31 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)prop-2-ynyl-(3-phenylprop-2-enyl)-dipropylazanium bromide is sourced from PubChem (CID 138374019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).