12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide

C26H54Br2N2 — CID 10769098

IUPAC12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide
SMILESC=CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC=C.[Br-].[Br-]
InChIInChI=1S/C26H54N2.2BrH/c1-7-23-27(9-3,10-4)25-21-19-17-15-13-14-16-18-20-22-26-28(11-5,12-6)24-8-2;;/h7-8H,1-2,9-26H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyRWQFPCAIBGIXJO-UHFFFAOYSA-L
MW554.54 g/mol
LogP0.98
Rot. Bonds21

About 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide

12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide (PubChem CID 10769098) has the molecular formula C26H54Br2N2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide.

Molecular Properties

Compound Name12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide
PubChem CID10769098
Molecular FormulaC26H54Br2N2
Molecular Weight554.54 g/mol
Exact Mass552.27
IUPAC Name12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide
SMILESC=CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC=C.[Br-].[Br-]
InChIInChI=1S/C26H54N2.2BrH/c1-7-23-27(9-3,10-4)25-21-19-17-15-13-14-16-18-20-22-26-28(11-5,12-6)24-8-2;;/h7-8H,1-2,9-26H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyRWQFPCAIBGIXJO-UHFFFAOYSA-L
XLogP0.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide?
The IUPAC name of 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide (CID 10769098) is 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide.
What is the SMILES notation for 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide?
The canonical SMILES for 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide is C=CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC=C.[Br-].[Br-].
What is the InChIKey of 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide?
The InChIKey is RWQFPCAIBGIXJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H54N2.2BrH/c1-7-23-27(9-3,10-4)25-21-19-17-15-13-14-16-18-20-22-26-28(11-5,12-6)24-8-2;;/h7-8H,1-2,9-26H2,3-6H3;2*1H/q+2;;/p-2.
What are the key properties of 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide?
12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide has a molecular weight of 554.54 g/mol, XLogP of 0.98, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[diethyl(prop-2-enyl)azaniumyl]dodecyl-diethyl-prop-2-enylazanium dibromide is sourced from PubChem (CID 10769098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).