5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline

C21H16Br2N2 — CID 90819617

IUPAC5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline
SMILESBrc1cccc2c(CCCc3nccc4c(Br)cccc34)nccc12
InChIInChI=1S/C21H16Br2N2/c22-18-6-1-4-16-14(18)10-12-24-20(16)8-3-9-21-17-5-2-7-19(23)15(17)11-13-25-21/h1-2,4-7,10-13H,3,8-9H2
InChIKeyRQROMCFMWSALLM-UHFFFAOYSA-N
MW456.18 g/mol
LogP6.48
Rot. Bonds4

About 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline

5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline (PubChem CID 90819617) has the molecular formula C21H16Br2N2 and a molecular weight of 456.18 g/mol. Its IUPAC name is 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline.

Molecular Properties

Compound Name5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline
PubChem CID90819617
Molecular FormulaC21H16Br2N2
Molecular Weight456.18 g/mol
Exact Mass453.97
IUPAC Name5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline
SMILESBrc1cccc2c(CCCc3nccc4c(Br)cccc34)nccc12
InChIInChI=1S/C21H16Br2N2/c22-18-6-1-4-16-14(18)10-12-24-20(16)8-3-9-21-17-5-2-7-19(23)15(17)11-13-25-21/h1-2,4-7,10-13H,3,8-9H2
InChIKeyRQROMCFMWSALLM-UHFFFAOYSA-N
XLogP6.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.18
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-(10-Quinolin-1-ium-1-yldecyl)quinolin-1-ium dibromide
CID 44423479
2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
5,8-Dibromoisoquinoline
CID 271281
5-Bromoisoquinoline
CID 736487
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
N,N'-Undecane-1,11-diyl-bis-quinolinium Dibromide
CID 11238481
1,11-Di(2-Isoquinoliniumyl)Undecane With Dibromide Ions
CID 11261638
1,9-Di(1-Quinoliniumyl)Nonane With Dibromide Ions
CID 11364765
1,9-Di(2-Isoquinoliniumyl)Nonane With Dibromide Ions
CID 11432727

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline?
The IUPAC name of 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline (CID 90819617) is 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline.
What is the SMILES notation for 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline?
The canonical SMILES for 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline is Brc1cccc2c(CCCc3nccc4c(Br)cccc34)nccc12.
What is the InChIKey of 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline?
The InChIKey is RQROMCFMWSALLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N2/c22-18-6-1-4-16-14(18)10-12-24-20(16)8-3-9-21-17-5-2-7-19(23)15(17)11-13-25-21/h1-2,4-7,10-13H,3,8-9H2.
What are the key properties of 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline?
5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline has a molecular weight of 456.18 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(5-bromoisoquinolin-1-yl)propyl]isoquinoline is sourced from PubChem (CID 90819617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).