6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

C22H30ClNO3 — CID 4554965

IUPAC6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCCCCCCc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCCC3)c2oc1=O
InChIInChI=1S/C22H30ClNO3/c1-3-4-5-7-10-16-15(2)17-13-19(23)20(25)18(21(17)27-22(16)26)14-24-11-8-6-9-12-24/h13,25H,3-12,14H2,1-2H3
InChIKeyXRKIZPIQIZFNBZ-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.52
Rot. Bonds7

About 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate (PubChem CID 4554965) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate.

Molecular Properties

Compound Name6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
PubChem CID4554965
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCCCCCCc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCCC3)c2oc1=O
InChIInChI=1S/C22H30ClNO3/c1-3-4-5-7-10-16-15(2)17-13-19(23)20(25)18(21(17)27-22(16)26)14-24-11-8-6-9-12-24/h13,25H,3-12,14H2,1-2H3
InChIKeyXRKIZPIQIZFNBZ-UHFFFAOYSA-N
XLogP3.52
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The IUPAC name of 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate (CID 4554965) is 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate.
What is the SMILES notation for 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The canonical SMILES for 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate is CCCCCCc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCCC3)c2oc1=O.
What is the InChIKey of 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
The InChIKey is XRKIZPIQIZFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO3/c1-3-4-5-7-10-16-15(2)17-13-19(23)20(25)18(21(17)27-22(16)26)14-24-11-8-6-9-12-24/h13,25H,3-12,14H2,1-2H3.
What are the key properties of 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate?
6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate has a molecular weight of 391.94 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate is sourced from PubChem (CID 4554965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).