hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C35H54N2O5 — CID 44654582

IUPAChexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCC[NH2+]c1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C31H50N2O.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-30-25-20-17-18-21-26(25)33-27-23-31(2,3)24-28(34)29(27)30;5-3(6)1-2-4(7)8/h17-18,20-21,28,34H,4-16,19,22-24H2,1-3H3,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLHEKNDOPONSFOT-WLHGVMLRSA-N
MW582.83 g/mol
LogP6.29
Rot. Bonds18

About hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate

hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 44654582) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namehexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID44654582
Molecular FormulaC35H54N2O5
Molecular Weight582.83 g/mol
Exact Mass582.40
IUPAC Namehexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCC[NH2+]c1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C31H50N2O.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-30-25-20-17-18-21-26(25)33-27-23-31(2,3)24-28(34)29(27)30;5-3(6)1-2-4(7)8/h17-18,20-21,28,34H,4-16,19,22-24H2,1-3H3,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLHEKNDOPONSFOT-WLHGVMLRSA-N
XLogP6.29
TPSA127.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 44654582) is hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate is CCCCCCCCCCCCCCCC[NH2+]c1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is LHEKNDOPONSFOT-WLHGVMLRSA-N. The full InChI is InChI=1S/C31H50N2O.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-30-25-20-17-18-21-26(25)33-27-23-31(2,3)24-28(34)29(27)30;5-3(6)1-2-4(7)8/h17-18,20-21,28,34H,4-16,19,22-24H2,1-3H3,(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 582.83 g/mol, XLogP of 6.29, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 44654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).