2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid

C17H26N3O2+ — CID 19068135

IUPAC2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC([N+]2(c3ccnnc3)CCCCC2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(22)12-14-4-6-15(7-5-14)20(10-2-1-3-11-20)16-8-9-18-19-13-16/h8-9,13-15H,1-7,10-12H2/p+1
InChIKeyQVWQFKODBUVVQY-UHFFFAOYSA-O
MW304.41 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid

2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid (PubChem CID 19068135) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid
PubChem CID19068135
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC([N+]2(c3ccnnc3)CCCCC2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(22)12-14-4-6-15(7-5-14)20(10-2-1-3-11-20)16-8-9-18-19-13-16/h8-9,13-15H,1-7,10-12H2/p+1
InChIKeyQVWQFKODBUVVQY-UHFFFAOYSA-O
XLogP3.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid (CID 19068135) is 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid is O=C(O)CC1CCC([N+]2(c3ccnnc3)CCCCC2)CC1.
What is the InChIKey of 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid?
The InChIKey is QVWQFKODBUVVQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2/c21-17(22)12-14-4-6-15(7-5-14)20(10-2-1-3-11-20)16-8-9-18-19-13-16/h8-9,13-15H,1-7,10-12H2/p+1.
What are the key properties of 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid?
2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid has a molecular weight of 304.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 19068135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).