3-bromopropyl-dodecyl-dimethylazanium iodide

C17H37BrIN — CID 139953348

IUPAC3-bromopropyl-dodecyl-dimethylazanium iodide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCBr.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyJUWPDYZPCILPRK-UHFFFAOYSA-M
MW462.30 g/mol
LogP2.77
Rot. Bonds14

About 3-bromopropyl-dodecyl-dimethylazanium iodide

3-bromopropyl-dodecyl-dimethylazanium iodide (PubChem CID 139953348) has the molecular formula C17H37BrIN and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-bromopropyl-dodecyl-dimethylazanium iodide.

Molecular Properties

Compound Name3-bromopropyl-dodecyl-dimethylazanium iodide
PubChem CID139953348
Molecular FormulaC17H37BrIN
Molecular Weight462.30 g/mol
Exact Mass461.12
IUPAC Name3-bromopropyl-dodecyl-dimethylazanium iodide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCBr.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyJUWPDYZPCILPRK-UHFFFAOYSA-M
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.77
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-bromopropyl-dimethyl-tridecylazanium iodide
CID 139952998
3-bromopropyl-dimethyl-tetradecylazanium
CID 14625788
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
4-bromobutyl-dodecyl-dimethylazanium
CID 139952700
6-bromohexyl-decyl-dimethylazanium
CID 54254766
4-bromobutyl-dimethyl-nonylazanium
CID 139952423
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
2-bromoethyl-icosyl-dimethylazanium
CID 14625489
2-bromoethyl-dimethyl-tetradecylazanium chloride
CID 139792284
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-dodecyl-dimethylazanium iodide?
The IUPAC name of 3-bromopropyl-dodecyl-dimethylazanium iodide (CID 139953348) is 3-bromopropyl-dodecyl-dimethylazanium iodide.
What is the SMILES notation for 3-bromopropyl-dodecyl-dimethylazanium iodide?
The canonical SMILES for 3-bromopropyl-dodecyl-dimethylazanium iodide is CCCCCCCCCCCC[N+](C)(C)CCCBr.[I-].
What is the InChIKey of 3-bromopropyl-dodecyl-dimethylazanium iodide?
The InChIKey is JUWPDYZPCILPRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37BrN.HI/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18;/h4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-bromopropyl-dodecyl-dimethylazanium iodide?
3-bromopropyl-dodecyl-dimethylazanium iodide has a molecular weight of 462.30 g/mol, XLogP of 2.77, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-dodecyl-dimethylazanium iodide is sourced from PubChem (CID 139953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).