2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium

C31H35N8O5+3 — CID 163410381

IUPAC2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium
SMILES[NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)c1
InChIInChI=1S/C31H32N8O5/c32-9-12-42-19-15-24(30(40)38-28-17-26(43-13-10-33)20-5-1-3-7-22(20)36-28)35-25(16-19)31(41)39-29-18-27(44-14-11-34)21-6-2-4-8-23(21)37-29/h1-8,15-18H,9-14,32-34H2,(H,36,38,40)(H,37,39,41)/p+3
InChIKeyVGHSATQVJCTKEF-UHFFFAOYSA-Q
MW599.67 g/mol
LogP0.54
Rot. Bonds13

About 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium

2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium (PubChem CID 163410381) has the molecular formula C31H35N8O5+3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium.

Molecular Properties

Compound Name2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium
PubChem CID163410381
Molecular FormulaC31H35N8O5+3
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Name2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium
SMILES[NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)c1
InChIInChI=1S/C31H32N8O5/c32-9-12-42-19-15-24(30(40)38-28-17-26(43-13-10-33)20-5-1-3-7-22(20)36-28)35-25(16-19)31(41)39-29-18-27(44-14-11-34)21-6-2-4-8-23(21)37-29/h1-8,15-18H,9-14,32-34H2,(H,36,38,40)(H,37,39,41)/p+3
InChIKeyVGHSATQVJCTKEF-UHFFFAOYSA-Q
XLogP0.54
TPSA207.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium?
The IUPAC name of 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium (CID 163410381) is 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium.
What is the SMILES notation for 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium?
The canonical SMILES for 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium is [NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)c1.
What is the InChIKey of 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium?
The InChIKey is VGHSATQVJCTKEF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C31H32N8O5/c32-9-12-42-19-15-24(30(40)38-28-17-26(43-13-10-33)20-5-1-3-7-22(20)36-28)35-25(16-19)31(41)39-29-18-27(44-14-11-34)21-6-2-4-8-23(21)37-29/h1-8,15-18H,9-14,32-34H2,(H,36,38,40)(H,37,39,41)/p+3.
What are the key properties of 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium?
2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium has a molecular weight of 599.67 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-azaniumylethoxy)-6-[[4-(2-azaniumylethoxy)quinolin-2-yl]carbamoyl]pyridine-2-carbonyl]amino]quinolin-4-yl]oxyethylazanium is sourced from PubChem (CID 163410381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).