2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate

C54H70N4O10-2 — CID 18716772

IUPAC2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C54H70N4O10/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/h17-22,27-30,47-48,51-52,55-58H,5-16,23-26,31-34H2,1-4H3/q-2
InChIKeyAARHUGVUOWTVGH-UHFFFAOYSA-N
MW935.17 g/mol
LogP8.89
Rot. Bonds26

About 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate

2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (PubChem CID 18716772) has the molecular formula C54H70N4O10-2 and a molecular weight of 935.17 g/mol. Its IUPAC name is 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
PubChem CID18716772
Molecular FormulaC54H70N4O10-2
Molecular Weight935.17 g/mol
Exact Mass934.51
IUPAC Name2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C54H70N4O10/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/h17-22,27-30,47-48,51-52,55-58H,5-16,23-26,31-34H2,1-4H3/q-2
InChIKeyAARHUGVUOWTVGH-UHFFFAOYSA-N
XLogP8.89
TPSA199.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 58.89
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 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (CID 18716772) is 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4[O-])c(c23)N1.
What is the InChIKey of 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The InChIKey is AARHUGVUOWTVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N4O10/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/h17-22,27-30,47-48,51-52,55-58H,5-16,23-26,31-34H2,1-4H3/q-2.
What are the key properties of 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate has a molecular weight of 935.17 g/mol, XLogP of 8.89, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 18716772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).