[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium

C32H40N3O5+ — CID 123219344

IUPAC[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium
SMILESC=N[N+](C)(C=C(CO)C(C)CC)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)CCC)cc3)cc2)o1
InChIInChI=1S/C32H39N3O5/c1-6-8-29(37)25-11-9-23(10-12-25)24-13-15-27(16-14-24)34-18-31-32(39)30(38)17-28(40-31)20-35(5,33-4)19-26(21-36)22(3)7-2/h9-17,19,22,36H,4,6-8,18,20-21H2,1-3,5H3,(H-,34,37,39)/p+1
InChIKeyGEUSRSUEHVLNJH-UHFFFAOYSA-O
MW546.69 g/mol
LogP6.09
Rot. Bonds14

About [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium

[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium (PubChem CID 123219344) has the molecular formula C32H40N3O5+ and a molecular weight of 546.69 g/mol. Its IUPAC name is [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium.

Molecular Properties

Compound Name[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium
PubChem CID123219344
Molecular FormulaC32H40N3O5+
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC Name[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium
SMILESC=N[N+](C)(C=C(CO)C(C)CC)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)CCC)cc3)cc2)o1
InChIInChI=1S/C32H39N3O5/c1-6-8-29(37)25-11-9-23(10-12-25)24-13-15-27(16-14-24)34-18-31-32(39)30(38)17-28(40-31)20-35(5,33-4)19-26(21-36)22(3)7-2/h9-17,19,22,36H,4,6-8,18,20-21H2,1-3,5H3,(H-,34,37,39)/p+1
InChIKeyGEUSRSUEHVLNJH-UHFFFAOYSA-O
XLogP6.09
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium?
The IUPAC name of [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium (CID 123219344) is [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium.
What is the SMILES notation for [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium?
The canonical SMILES for [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium is C=N[N+](C)(C=C(CO)C(C)CC)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)CCC)cc3)cc2)o1.
What is the InChIKey of [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium?
The InChIKey is GEUSRSUEHVLNJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39N3O5/c1-6-8-29(37)25-11-9-23(10-12-25)24-13-15-27(16-14-24)34-18-31-32(39)30(38)17-28(40-31)20-35(5,33-4)19-26(21-36)22(3)7-2/h9-17,19,22,36H,4,6-8,18,20-21H2,1-3,5H3,(H-,34,37,39)/p+1.
What are the key properties of [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium?
[6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium has a molecular weight of 546.69 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(4-butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium is sourced from PubChem (CID 123219344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).