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

C19H38BrN — CID 10642264

IUPACdodecyl-methyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](C)(CC=C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C19H38N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h6-7H,2-3,5,8-19H2,1,4H3;1H/q+1;/p-1
InChIKeyOVPAAVVSBNNSDW-UHFFFAOYSA-M
MW360.42 g/mol
LogP2.73
Rot. Bonds15

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

dodecyl-methyl-bis(prop-2-enyl)azanium bromide (PubChem CID 10642264) has the molecular formula C19H38BrN and a molecular weight of 360.42 g/mol. Its IUPAC name is dodecyl-methyl-bis(prop-2-enyl)azanium bromide.

Molecular Properties

Compound Namedodecyl-methyl-bis(prop-2-enyl)azanium bromide
PubChem CID10642264
Molecular FormulaC19H38BrN
Molecular Weight360.42 g/mol
Exact Mass359.22
IUPAC Namedodecyl-methyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](C)(CC=C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C19H38N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h6-7H,2-3,5,8-19H2,1,4H3;1H/q+1;/p-1
InChIKeyOVPAAVVSBNNSDW-UHFFFAOYSA-M
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.73
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 dodecyl-methyl-bis(prop-2-enyl)azanium bromide?
The IUPAC name of dodecyl-methyl-bis(prop-2-enyl)azanium bromide (CID 10642264) is dodecyl-methyl-bis(prop-2-enyl)azanium bromide.
What is the SMILES notation for dodecyl-methyl-bis(prop-2-enyl)azanium bromide?
The canonical SMILES for dodecyl-methyl-bis(prop-2-enyl)azanium bromide is C=CC[N+](C)(CC=C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-methyl-bis(prop-2-enyl)azanium bromide?
The InChIKey is OVPAAVVSBNNSDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38N.BrH/c1-5-8-9-10-11-12-13-14-15-16-19-20(4,17-6-2)18-7-3;/h6-7H,2-3,5,8-19H2,1,4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-methyl-bis(prop-2-enyl)azanium bromide?
dodecyl-methyl-bis(prop-2-enyl)azanium bromide has a molecular weight of 360.42 g/mol, XLogP of 2.73, 15 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-enyl)azanium bromide is sourced from PubChem (CID 10642264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).