1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide

C22H25BrClNO — CID 10433084

IUPAC1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide
SMILESCCCCCCOc1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-]
InChIInChI=1S/C22H25ClNO.BrH/c1-2-3-4-8-15-25-22-13-14-24(17-18-9-6-5-7-10-18)21-16-19(23)11-12-20(21)22;/h5-7,9-14,16H,2-4,8,15,17H2,1H3;1H/q+1;/p-1
InChIKeyRZJKFYPDZZJFFA-UHFFFAOYSA-M
MW434.81 g/mol
LogP2.79
Rot. Bonds8

About 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide

1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide (PubChem CID 10433084) has the molecular formula C22H25BrClNO and a molecular weight of 434.81 g/mol. Its IUPAC name is 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide
PubChem CID10433084
Molecular FormulaC22H25BrClNO
Molecular Weight434.81 g/mol
Exact Mass433.08
IUPAC Name1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide
SMILESCCCCCCOc1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-]
InChIInChI=1S/C22H25ClNO.BrH/c1-2-3-4-8-15-25-22-13-14-24(17-18-9-6-5-7-10-18)21-16-19(23)11-12-20(21)22;/h5-7,9-14,16H,2-4,8,15,17H2,1H3;1H/q+1;/p-1
InChIKeyRZJKFYPDZZJFFA-UHFFFAOYSA-M
XLogP2.79
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide?
The IUPAC name of 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide (CID 10433084) is 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide.
What is the SMILES notation for 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide?
The canonical SMILES for 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide is CCCCCCOc1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-].
What is the InChIKey of 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide?
The InChIKey is RZJKFYPDZZJFFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25ClNO.BrH/c1-2-3-4-8-15-25-22-13-14-24(17-18-9-6-5-7-10-18)21-16-19(23)11-12-20(21)22;/h5-7,9-14,16H,2-4,8,15,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide?
1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide has a molecular weight of 434.81 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-4-hexoxyquinolin-1-ium bromide is sourced from PubChem (CID 10433084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).