dodecyl-dimethyl-prop-2-ynylazanium bromide

C17H34BrN — CID 12005722

IUPACdodecyl-dimethyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C17H34N.BrH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h2H,5,7-17H2,1,3-4H3;1H/q+1;/p-1
InChIKeyGNTUSPJOWIULPK-UHFFFAOYSA-M
MW332.37 g/mol
LogP1.62
Rot. Bonds12

About dodecyl-dimethyl-prop-2-ynylazanium bromide

dodecyl-dimethyl-prop-2-ynylazanium bromide (PubChem CID 12005722) has the molecular formula C17H34BrN and a molecular weight of 332.37 g/mol. Its IUPAC name is dodecyl-dimethyl-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namedodecyl-dimethyl-prop-2-ynylazanium bromide
PubChem CID12005722
Molecular FormulaC17H34BrN
Molecular Weight332.37 g/mol
Exact Mass331.19
IUPAC Namedodecyl-dimethyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C17H34N.BrH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h2H,5,7-17H2,1,3-4H3;1H/q+1;/p-1
InChIKeyGNTUSPJOWIULPK-UHFFFAOYSA-M
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.62
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 dodecyl-dimethyl-prop-2-ynylazanium bromide?
The IUPAC name of dodecyl-dimethyl-prop-2-ynylazanium bromide (CID 12005722) is dodecyl-dimethyl-prop-2-ynylazanium bromide.
What is the SMILES notation for dodecyl-dimethyl-prop-2-ynylazanium bromide?
The canonical SMILES for dodecyl-dimethyl-prop-2-ynylazanium bromide is C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-dimethyl-prop-2-ynylazanium bromide?
The InChIKey is GNTUSPJOWIULPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34N.BrH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h2H,5,7-17H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-prop-2-ynylazanium bromide?
dodecyl-dimethyl-prop-2-ynylazanium bromide has a molecular weight of 332.37 g/mol, XLogP of 1.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-prop-2-ynylazanium bromide is sourced from PubChem (CID 12005722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).