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

C54H70N4O10-2 — CID 20612923

IUPAC2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
SMILESCCCCCOC(=O)CC1(CC(=O)OCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(CC(=O)OCCCCC)(CC(=O)OCCCCC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C54H70N4O10/c1-5-9-13-27-65-41(59)31-53(32-42(60)66-28-14-10-6-2)55-39-21-17-19-35-23-25-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-26-24-36-20-18-22-40-46(36)50(38)58-54(56-40,33-43(61)67-29-15-11-7-3)34-44(62)68-30-16-12-8-4/h17-26,47-48,51-52,55-58H,5-16,27-34H2,1-4H3/q-2
InChIKeyWTDPWBLOWJEUSM-UHFFFAOYSA-N
MW935.17 g/mol
LogP8.89
Rot. Bonds26

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

2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (PubChem CID 20612923) 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(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
PubChem CID20612923
Molecular FormulaC54H70N4O10-2
Molecular Weight935.17 g/mol
Exact Mass934.51
IUPAC Name2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
SMILESCCCCCOC(=O)CC1(CC(=O)OCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(CC(=O)OCCCCC)(CC(=O)OCCCCC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C54H70N4O10/c1-5-9-13-27-65-41(59)31-53(32-42(60)66-28-14-10-6-2)55-39-21-17-19-35-23-25-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-26-24-36-20-18-22-40-46(36)50(38)58-54(56-40,33-43(61)67-29-15-11-7-3)34-44(62)68-30-16-12-8-4/h17-26,47-48,51-52,55-58H,5-16,27-34H2,1-4H3/q-2
InChIKeyWTDPWBLOWJEUSM-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'}

Analyze 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate with MolForge

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Related Compounds

2,4-Bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate
CID 18716772
[4-[3-[2,2-Bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 18716773
Pentyl 2-[4-[3-[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-2-yl]acetate
CID 20612924
2,4-Bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 20670633
2,4-Bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 20670634
2,4-Bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 20670635
2-[2,2-Bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-4-[2-(hexanoyloxymethyl)-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
CID 20674179
[6-[3-[2,2-Bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 20674180
[4-[3-[2-(Hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 20677093
2-[2,2-Bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
CID 20710423
2-(2,2-Dibutyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 20710427
2-(2,2-Dimethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dipentyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 20710429

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate (CID 20612923) is 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is CCCCCOC(=O)CC1(CC(=O)OCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(CC(=O)OCCCCC)(CC(=O)OCCCCC)N7)C4[O-])c(c23)N1.
What is the InChIKey of 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
The InChIKey is WTDPWBLOWJEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N4O10/c1-5-9-13-27-65-41(59)31-53(32-42(60)66-28-14-10-6-2)55-39-21-17-19-35-23-25-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-26-24-36-20-18-22-40-46(36)50(38)58-54(56-40,33-43(61)67-29-15-11-7-3)34-44(62)68-30-16-12-8-4/h17-26,47-48,51-52,55-58H,5-16,27-34H2,1-4H3/q-2.
What are the key properties of 2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate?
2,4-bis[2,2-bis(2-oxo-2-pentoxyethyl)-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(2-oxo-2-pentoxyethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 20612923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).