4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate

C54H68N4O10 — CID 21030570

IUPAC4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4=C([O-])C(C5C=Cc6cccc7c6C5=[NH+]C(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C54H68N4O10/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/h17-22,27-30,37,47,55-56,58,63H,5-16,23-26,31-34H2,1-4H3
InChIKeyVDBQTRDYIZRKKS-UHFFFAOYSA-N
MW933.16 g/mol
LogP7.47
Rot. Bonds26

About 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate

4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate (PubChem CID 21030570) has the molecular formula C54H68N4O10 and a molecular weight of 933.16 g/mol. Its IUPAC name is 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate
PubChem CID21030570
Molecular FormulaC54H68N4O10
Molecular Weight933.16 g/mol
Exact Mass932.49
IUPAC Name4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4=C([O-])C(C5C=Cc6cccc7c6C5=[NH+]C(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C54H68N4O10/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/h17-22,27-30,37,47,55-56,58,63H,5-16,23-26,31-34H2,1-4H3
InChIKeyVDBQTRDYIZRKKS-UHFFFAOYSA-N
XLogP7.47
TPSA195.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.16
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate (CID 21030570) is 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4=C([O-])C(C5C=Cc6cccc7c6C5=[NH+]C(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1.
What is the InChIKey of 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate?
The InChIKey is VDBQTRDYIZRKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N4O10/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/h17-22,27-30,37,47,55-56,58,63H,5-16,23-26,31-34H2,1-4H3.
What are the key properties of 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate?
4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate has a molecular weight of 933.16 g/mol, XLogP of 7.47, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(hexanoyloxymethyl)-1,4-dihydroperimidin-3-ium-4-yl]-2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 21030570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).