dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride

C23H35ClN2O4 — CID 54689801

IUPACdibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride
SMILESCCCC[NH+](CCCC)CCCCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-]
InChIInChI=1S/C23H34N2O4.ClH/c1-4-6-14-25(15-7-5-2)16-9-8-13-24-22(27)19-20(26)18-12-10-11-17(3)21(18)29-23(19)28;/h10-12,26H,4-9,13-16H2,1-3H3,(H,24,27);1H
InChIKeyFPDTUTXSEICOIS-UHFFFAOYSA-N
MW439.00 g/mol
LogP-0.19
Rot. Bonds12

About dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride

dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride (PubChem CID 54689801) has the molecular formula C23H35ClN2O4 and a molecular weight of 439.00 g/mol. Its IUPAC name is dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride.

Molecular Properties

Compound Namedibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride
PubChem CID54689801
Molecular FormulaC23H35ClN2O4
Molecular Weight439.00 g/mol
Exact Mass438.23
IUPAC Namedibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride
SMILESCCCC[NH+](CCCC)CCCCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-]
InChIInChI=1S/C23H34N2O4.ClH/c1-4-6-14-25(15-7-5-2)16-9-8-13-24-22(27)19-20(26)18-12-10-11-17(3)21(18)29-23(19)28;/h10-12,26H,4-9,13-16H2,1-3H3,(H,24,27);1H
InChIKeyFPDTUTXSEICOIS-UHFFFAOYSA-N
XLogP-0.19
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride?
The IUPAC name of dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride (CID 54689801) is dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride.
What is the SMILES notation for dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride?
The canonical SMILES for dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride is CCCC[NH+](CCCC)CCCCNC(=O)c1c(O)c2cccc(C)c2oc1=O.[Cl-].
What is the InChIKey of dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride?
The InChIKey is FPDTUTXSEICOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4.ClH/c1-4-6-14-25(15-7-5-2)16-9-8-13-24-22(27)19-20(26)18-12-10-11-17(3)21(18)29-23(19)28;/h10-12,26H,4-9,13-16H2,1-3H3,(H,24,27);1H.
What are the key properties of dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride?
dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride has a molecular weight of 439.00 g/mol, XLogP of -0.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[(4-hydroxy-8-methyl-2-oxochromene-3-carbonyl)amino]butyl]azanium chloride is sourced from PubChem (CID 54689801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).