2-dodecylisoquinolin-2-ium bromide

C21H32BrN — CID 7132

IUPAC2-dodecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C21H32N.BrH/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;/h11-12,14-16,18-19H,2-10,13,17H2,1H3;1H/q+1;/p-1
InChIKeyMSJLMQTXVKCUCD-UHFFFAOYSA-M
MW378.40 g/mol
LogP3.05
Rot. Bonds11

About 2-dodecylisoquinolin-2-ium bromide

2-dodecylisoquinolin-2-ium bromide (PubChem CID 7132) has the molecular formula C21H32BrN and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-dodecylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-dodecylisoquinolin-2-ium bromide
PubChem CID7132
Molecular FormulaC21H32BrN
Molecular Weight378.40 g/mol
Exact Mass377.17
IUPAC Name2-dodecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C21H32N.BrH/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;/h11-12,14-16,18-19H,2-10,13,17H2,1H3;1H/q+1;/p-1
InChIKeyMSJLMQTXVKCUCD-UHFFFAOYSA-M
XLogP3.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.05
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylisoquinolin-2-ium bromide?
The IUPAC name of 2-dodecylisoquinolin-2-ium bromide (CID 7132) is 2-dodecylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-dodecylisoquinolin-2-ium bromide?
The canonical SMILES for 2-dodecylisoquinolin-2-ium bromide is CCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-dodecylisoquinolin-2-ium bromide?
The InChIKey is MSJLMQTXVKCUCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32N.BrH/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;/h11-12,14-16,18-19H,2-10,13,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-dodecylisoquinolin-2-ium bromide?
2-dodecylisoquinolin-2-ium bromide has a molecular weight of 378.40 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylisoquinolin-2-ium bromide is sourced from PubChem (CID 7132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).