5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde

C18H21ClNO2+ — CID 134427950

IUPAC5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde
SMILESCCC[n+]1ccc(C(CC)Oc2ccc(Cl)cc2C=O)cc1
InChIInChI=1S/C18H21ClNO2/c1-3-9-20-10-7-14(8-11-20)17(4-2)22-18-6-5-16(19)12-15(18)13-21/h5-8,10-13,17H,3-4,9H2,1-2H3/q+1
InChIKeyZFFKDSRDONZIMC-UHFFFAOYSA-N
MW318.82 g/mol
LogP4.38
Rot. Bonds7

About 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde

5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde (PubChem CID 134427950) has the molecular formula C18H21ClNO2+ and a molecular weight of 318.82 g/mol. Its IUPAC name is 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde
PubChem CID134427950
Molecular FormulaC18H21ClNO2+
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde
SMILESCCC[n+]1ccc(C(CC)Oc2ccc(Cl)cc2C=O)cc1
InChIInChI=1S/C18H21ClNO2/c1-3-9-20-10-7-14(8-11-20)17(4-2)22-18-6-5-16(19)12-15(18)13-21/h5-8,10-13,17H,3-4,9H2,1-2H3/q+1
InChIKeyZFFKDSRDONZIMC-UHFFFAOYSA-N
XLogP4.38
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde (CID 134427950) is 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde is CCC[n+]1ccc(C(CC)Oc2ccc(Cl)cc2C=O)cc1.
What is the InChIKey of 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde?
The InChIKey is ZFFKDSRDONZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClNO2/c1-3-9-20-10-7-14(8-11-20)17(4-2)22-18-6-5-16(19)12-15(18)13-21/h5-8,10-13,17H,3-4,9H2,1-2H3/q+1.
What are the key properties of 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde?
5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde has a molecular weight of 318.82 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(1-propylpyridin-1-ium-4-yl)propoxy]benzaldehyde is sourced from PubChem (CID 134427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).