12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide

C22H42Br2N2 — CID 10601257

IUPAC12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide
SMILESC#CC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC#C.[Br-].[Br-]
InChIInChI=1S/C22H42N2.2BrH/c1-7-19-23(3,4)21-17-15-13-11-9-10-12-14-16-18-22-24(5,6)20-8-2;;/h1-2H,9-22H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyGXJUKHLVYOHGDX-UHFFFAOYSA-L
MW494.40 g/mol
LogP-1.69
Rot. Bonds15

About 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide

12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide (PubChem CID 10601257) has the molecular formula C22H42Br2N2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide.

Molecular Properties

Compound Name12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide
PubChem CID10601257
Molecular FormulaC22H42Br2N2
Molecular Weight494.40 g/mol
Exact Mass492.17
IUPAC Name12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide
SMILESC#CC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC#C.[Br-].[Br-]
InChIInChI=1S/C22H42N2.2BrH/c1-7-19-23(3,4)21-17-15-13-11-9-10-12-14-16-18-22-24(5,6)20-8-2;;/h1-2H,9-22H2,3-6H3;2*1H/q+2;;/p-2
InChIKeyGXJUKHLVYOHGDX-UHFFFAOYSA-L
XLogP-1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide?
The IUPAC name of 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide (CID 10601257) is 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide.
What is the SMILES notation for 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide?
The canonical SMILES for 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide is C#CC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC#C.[Br-].[Br-].
What is the InChIKey of 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide?
The InChIKey is GXJUKHLVYOHGDX-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42N2.2BrH/c1-7-19-23(3,4)21-17-15-13-11-9-10-12-14-16-18-22-24(5,6)20-8-2;;/h1-2H,9-22H2,3-6H3;2*1H/q+2;;/p-2.
What are the key properties of 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide?
12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide has a molecular weight of 494.40 g/mol, XLogP of -1.69, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide is sourced from PubChem (CID 10601257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).