2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium

C39H47N8O5+3 — CID 163410380

IUPAC2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium
SMILES[NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49)/p+3
InChIKeyZNJSVFXFCLLIKA-UHFFFAOYSA-Q
MW707.86 g/mol
LogP1.42
Rot. Bonds15

About 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium

2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium (PubChem CID 163410380) has the molecular formula C39H47N8O5+3 and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium.

Molecular Properties

Compound Name2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium
PubChem CID163410380
Molecular FormulaC39H47N8O5+3
Molecular Weight707.86 g/mol
Exact Mass707.37
IUPAC Name2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium
SMILES[NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49)/p+3
InChIKeyZNJSVFXFCLLIKA-UHFFFAOYSA-Q
XLogP1.42
TPSA161.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.86
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium?
The IUPAC name of 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium (CID 163410380) is 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium.
What is the SMILES notation for 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium?
The canonical SMILES for 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium is [NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH+]3CCCC3)c3ccccc3n2)c1.
What is the InChIKey of 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium?
The InChIKey is ZNJSVFXFCLLIKA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C39H44N8O5/c40-13-20-50-27-23-32(38(48)44-36-25-34(28-9-1-3-11-30(28)42-36)51-21-18-46-14-5-6-15-46)41-33(24-27)39(49)45-37-26-35(29-10-2-4-12-31(29)43-37)52-22-19-47-16-7-8-17-47/h1-4,9-12,23-26H,5-8,13-22,40H2,(H,42,44,48)(H,43,45,49)/p+3.
What are the key properties of 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium?
2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium has a molecular weight of 707.86 g/mol, XLogP of 1.42, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis[[4-(2-pyrrolidin-1-ium-1-ylethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxy]ethylazanium is sourced from PubChem (CID 163410380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).