5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride

C34H53Cl2N3O3 — CID 162325935

IUPAC5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCOCCOCCOc2ccc(Cl)c3cccnc23)c1.[Cl-]
InChIInChI=1S/C34H53ClN3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-22-23-38(30-37)24-25-39-26-27-40-28-29-41-33-19-18-32(35)31-17-16-20-36-34(31)33;/h16-20,22-23,30H,2-15,21,24-29H2,1H3;1H/q+1;/p-1
InChIKeyHJXFPXCPCVHXCY-UHFFFAOYSA-M
MW622.72 g/mol
LogP5.57
Rot. Bonds25

About 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride

5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride (PubChem CID 162325935) has the molecular formula C34H53Cl2N3O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride.

Molecular Properties

Compound Name5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride
PubChem CID162325935
Molecular FormulaC34H53Cl2N3O3
Molecular Weight622.72 g/mol
Exact Mass621.35
IUPAC Name5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCOCCOCCOc2ccc(Cl)c3cccnc23)c1.[Cl-]
InChIInChI=1S/C34H53ClN3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-22-23-38(30-37)24-25-39-26-27-40-28-29-41-33-19-18-32(35)31-17-16-20-36-34(31)33;/h16-20,22-23,30H,2-15,21,24-29H2,1H3;1H/q+1;/p-1
InChIKeyHJXFPXCPCVHXCY-UHFFFAOYSA-M
XLogP5.57
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride?
The IUPAC name of 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride (CID 162325935) is 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride.
What is the SMILES notation for 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride?
The canonical SMILES for 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride is CCCCCCCCCCCCCCCC[n+]1ccn(CCOCCOCCOc2ccc(Cl)c3cccnc23)c1.[Cl-].
What is the InChIKey of 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride?
The InChIKey is HJXFPXCPCVHXCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H53ClN3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-22-23-38(30-37)24-25-39-26-27-40-28-29-41-33-19-18-32(35)31-17-16-20-36-34(31)33;/h16-20,22-23,30H,2-15,21,24-29H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride?
5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride has a molecular weight of 622.72 g/mol, XLogP of 5.57, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride is sourced from PubChem (CID 162325935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).