dimethyl-octyl-prop-2-ynylazanium bromide

C13H26BrN — CID 12005786

IUPACdimethyl-octyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C13H26N.BrH/c1-5-7-8-9-10-11-13-14(3,4)12-6-2;/h2H,5,7-13H2,1,3-4H3;1H/q+1;/p-1
InChIKeyVMXOZEJXXARSSH-UHFFFAOYSA-M
MW276.26 g/mol
LogP0.06
Rot. Bonds8

About dimethyl-octyl-prop-2-ynylazanium bromide

dimethyl-octyl-prop-2-ynylazanium bromide (PubChem CID 12005786) has the molecular formula C13H26BrN and a molecular weight of 276.26 g/mol. Its IUPAC name is dimethyl-octyl-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namedimethyl-octyl-prop-2-ynylazanium bromide
PubChem CID12005786
Molecular FormulaC13H26BrN
Molecular Weight276.26 g/mol
Exact Mass275.12
IUPAC Namedimethyl-octyl-prop-2-ynylazanium bromide
SMILESC#CC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C13H26N.BrH/c1-5-7-8-9-10-11-13-14(3,4)12-6-2;/h2H,5,7-13H2,1,3-4H3;1H/q+1;/p-1
InChIKeyVMXOZEJXXARSSH-UHFFFAOYSA-M
XLogP0.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.06
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 dimethyl-octyl-prop-2-ynylazanium bromide?
The IUPAC name of dimethyl-octyl-prop-2-ynylazanium bromide (CID 12005786) is dimethyl-octyl-prop-2-ynylazanium bromide.
What is the SMILES notation for dimethyl-octyl-prop-2-ynylazanium bromide?
The canonical SMILES for dimethyl-octyl-prop-2-ynylazanium bromide is C#CC[N+](C)(C)CCCCCCCC.[Br-].
What is the InChIKey of dimethyl-octyl-prop-2-ynylazanium bromide?
The InChIKey is VMXOZEJXXARSSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26N.BrH/c1-5-7-8-9-10-11-13-14(3,4)12-6-2;/h2H,5,7-13H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octyl-prop-2-ynylazanium bromide?
dimethyl-octyl-prop-2-ynylazanium bromide has a molecular weight of 276.26 g/mol, XLogP of 0.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-prop-2-ynylazanium bromide is sourced from PubChem (CID 12005786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).