3-bromopropyl-dimethyl-tridecylazanium bromide

C18H39Br2N — CID 139953631

IUPAC3-bromopropyl-dimethyl-tridecylazanium bromide
SMILESCCCCCCCCCCCCC[N+](C)(C)CCCBr.[Br-]
InChIInChI=1S/C18H39BrN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyVOFNLTLDBRLJNP-UHFFFAOYSA-M
MW429.33 g/mol
LogP3.16
Rot. Bonds15

About 3-bromopropyl-dimethyl-tridecylazanium bromide

3-bromopropyl-dimethyl-tridecylazanium bromide (PubChem CID 139953631) has the molecular formula C18H39Br2N and a molecular weight of 429.33 g/mol. Its IUPAC name is 3-bromopropyl-dimethyl-tridecylazanium bromide.

Molecular Properties

Compound Name3-bromopropyl-dimethyl-tridecylazanium bromide
PubChem CID139953631
Molecular FormulaC18H39Br2N
Molecular Weight429.33 g/mol
Exact Mass427.14
IUPAC Name3-bromopropyl-dimethyl-tridecylazanium bromide
SMILESCCCCCCCCCCCCC[N+](C)(C)CCCBr.[Br-]
InChIInChI=1S/C18H39BrN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyVOFNLTLDBRLJNP-UHFFFAOYSA-M
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-bromopropyl-dimethyl-tetradecylazanium
CID 14625788
3-bromopropyl-dimethyl-tridecylazanium iodide
CID 139952998
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
3-bromopropyl-dodecyl-dimethylazanium iodide
CID 139953348
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
6-bromohexyl-decyl-dimethylazanium
CID 54254766
4-bromobutyl-dodecyl-dimethylazanium
CID 139952700
4-bromobutyl-dimethyl-nonylazanium
CID 139952423
2-bromoethyl-icosyl-dimethylazanium
CID 14625489
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-dimethyl-tridecylazanium bromide?
The IUPAC name of 3-bromopropyl-dimethyl-tridecylazanium bromide (CID 139953631) is 3-bromopropyl-dimethyl-tridecylazanium bromide.
What is the SMILES notation for 3-bromopropyl-dimethyl-tridecylazanium bromide?
The canonical SMILES for 3-bromopropyl-dimethyl-tridecylazanium bromide is CCCCCCCCCCCCC[N+](C)(C)CCCBr.[Br-].
What is the InChIKey of 3-bromopropyl-dimethyl-tridecylazanium bromide?
The InChIKey is VOFNLTLDBRLJNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H39BrN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-bromopropyl-dimethyl-tridecylazanium bromide?
3-bromopropyl-dimethyl-tridecylazanium bromide has a molecular weight of 429.33 g/mol, XLogP of 3.16, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-dimethyl-tridecylazanium bromide is sourced from PubChem (CID 139953631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).