dodecyl-methyl-bis(prop-2-ynyl)azanium bromide

C19H34BrN — CID 10808169

IUPACdodecyl-methyl-bis(prop-2-ynyl)azanium bromide
SMILESC#CC[N+](C)(CC#C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C19H34N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h2-3H,5,8-19H2,1,4H3;1H/q+1;/p-1
InChIKeyDXAIJIBKDZPWTP-UHFFFAOYSA-M
MW356.39 g/mol
LogP1.62
Rot. Bonds13

About dodecyl-methyl-bis(prop-2-ynyl)azanium bromide

dodecyl-methyl-bis(prop-2-ynyl)azanium bromide (PubChem CID 10808169) has the molecular formula C19H34BrN and a molecular weight of 356.39 g/mol. Its IUPAC name is dodecyl-methyl-bis(prop-2-ynyl)azanium bromide.

Molecular Properties

Compound Namedodecyl-methyl-bis(prop-2-ynyl)azanium bromide
PubChem CID10808169
Molecular FormulaC19H34BrN
Molecular Weight356.39 g/mol
Exact Mass355.19
IUPAC Namedodecyl-methyl-bis(prop-2-ynyl)azanium bromide
SMILESC#CC[N+](C)(CC#C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C19H34N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h2-3H,5,8-19H2,1,4H3;1H/q+1;/p-1
InChIKeyDXAIJIBKDZPWTP-UHFFFAOYSA-M
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
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-methyl-bis(prop-2-ynyl)azanium bromide?
The IUPAC name of dodecyl-methyl-bis(prop-2-ynyl)azanium bromide (CID 10808169) is dodecyl-methyl-bis(prop-2-ynyl)azanium bromide.
What is the SMILES notation for dodecyl-methyl-bis(prop-2-ynyl)azanium bromide?
The canonical SMILES for dodecyl-methyl-bis(prop-2-ynyl)azanium bromide is C#CC[N+](C)(CC#C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-methyl-bis(prop-2-ynyl)azanium bromide?
The InChIKey is DXAIJIBKDZPWTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h2-3H,5,8-19H2,1,4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-methyl-bis(prop-2-ynyl)azanium bromide?
dodecyl-methyl-bis(prop-2-ynyl)azanium bromide has a molecular weight of 356.39 g/mol, XLogP of 1.62, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-methyl-bis(prop-2-ynyl)azanium bromide is sourced from PubChem (CID 10808169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).