4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium

C28H32Br2N2+2 — CID 10395597

IUPAC4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium
SMILESBrc1c[n+](CCCCCCCCCC[n+]2cc(Br)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C28H32Br2N2/c29-27-21-31(19-23-13-7-9-15-25(23)27)17-11-5-3-1-2-4-6-12-18-32-20-24-14-8-10-16-26(24)28(30)22-32/h7-10,13-16,19-22H,1-6,11-12,17-18H2/q+2
InChIKeyGDLYMWOYJQWWJY-UHFFFAOYSA-N
MW556.39 g/mol
LogP7.91
Rot. Bonds11

About 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium

4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium (PubChem CID 10395597) has the molecular formula C28H32Br2N2+2 and a molecular weight of 556.39 g/mol. Its IUPAC name is 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium.

Molecular Properties

Compound Name4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium
PubChem CID10395597
Molecular FormulaC28H32Br2N2+2
Molecular Weight556.39 g/mol
Exact Mass554.09
IUPAC Name4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium
SMILESBrc1c[n+](CCCCCCCCCC[n+]2cc(Br)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C28H32Br2N2/c29-27-21-31(19-23-13-7-9-15-25(23)27)17-11-5-3-1-2-4-6-12-18-32-20-24-14-8-10-16-26(24)28(30)22-32/h7-10,13-16,19-22H,1-6,11-12,17-18H2/q+2
InChIKeyGDLYMWOYJQWWJY-UHFFFAOYSA-N
XLogP7.91
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 57.91
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 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium?
The IUPAC name of 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium (CID 10395597) is 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium.
What is the SMILES notation for 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium?
The canonical SMILES for 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium is Brc1c[n+](CCCCCCCCCC[n+]2cc(Br)c3ccccc3c2)cc2ccccc12.
What is the InChIKey of 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium?
The InChIKey is GDLYMWOYJQWWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br2N2/c29-27-21-31(19-23-13-7-9-15-25(23)27)17-11-5-3-1-2-4-6-12-18-32-20-24-14-8-10-16-26(24)28(30)22-32/h7-10,13-16,19-22H,1-6,11-12,17-18H2/q+2.
What are the key properties of 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium?
4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium has a molecular weight of 556.39 g/mol, XLogP of 7.91, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium is sourced from PubChem (CID 10395597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).