[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

C54H66N4O10 — CID 59977382

IUPAC[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)CCCCC)(COC(=O)CCCCC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,55-57,63H,5-16,23-26,31-34H2,1-4H3/b48-38+
InChIKeyHVFSOLOJJQGQFR-VRPJDWIJSA-N
MW931.14 g/mol
LogP9.46
Rot. Bonds25

About [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (PubChem CID 59977382) has the molecular formula C54H66N4O10 and a molecular weight of 931.14 g/mol. Its IUPAC name is [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
PubChem CID59977382
Molecular FormulaC54H66N4O10
Molecular Weight931.14 g/mol
Exact Mass930.48
IUPAC Name[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)CCCCC)(COC(=O)CCCCC)N6)=C3O)ccc3cccc(c23)N1
InChIInChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,55-57,63H,5-16,23-26,31-34H2,1-4H3/b48-38+
InChIKeyHVFSOLOJJQGQFR-VRPJDWIJSA-N
XLogP9.46
TPSA190.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.14
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (CID 59977382) is [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is CCCCCC(=O)OCC1(COC(=O)CCCCC)N=c2/c(=C3/C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)CCCCC)(COC(=O)CCCCC)N6)=C3O)ccc3cccc(c23)N1.
What is the InChIKey of [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The InChIKey is HVFSOLOJJQGQFR-VRPJDWIJSA-N. The full InChI is InChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,55-57,63H,5-16,23-26,31-34H2,1-4H3/b48-38+.
What are the key properties of [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
[4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate has a molecular weight of 931.14 g/mol, XLogP of 9.46, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[2,2-bis(hexanoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 59977382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).