2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium

C28H34N2+2 — CID 3746627

IUPAC2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C28H34N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-18,21-24H,1-6,11-12,19-20H2/q+2
InChIKeyLRDCLONACLGVJA-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.39
Rot. Bonds11

About 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium

2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium (PubChem CID 3746627) has the molecular formula C28H34N2+2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium
PubChem CID3746627
Molecular FormulaC28H34N2+2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC Name2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C28H34N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-18,21-24H,1-6,11-12,19-20H2/q+2
InChIKeyLRDCLONACLGVJA-UHFFFAOYSA-N
XLogP6.39
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.39
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-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium?
The IUPAC name of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium (CID 3746627) is 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium?
The canonical SMILES for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium is c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium?
The InChIKey is LRDCLONACLGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30/h7-10,13-18,21-24H,1-6,11-12,19-20H2/q+2.
What are the key properties of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium?
2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium has a molecular weight of 398.59 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium is sourced from PubChem (CID 3746627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).