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

C54H58N4O7-2 — CID 20674179

IUPAC2-[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
SMILESCC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C54H58N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3/q-2
InChIKeyOLUOLFDVVLLYGL-UHFFFAOYSA-N
MW875.08 g/mol
LogP7.84
Rot. Bonds18

About 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

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 (PubChem CID 20674179) has the molecular formula C54H58N4O7-2 and a molecular weight of 875.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID20674179
Molecular FormulaC54H58N4O7-2
Molecular Weight875.08 g/mol
Exact Mass874.43
IUPAC Name2-[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
SMILESCC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C54H58N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3/q-2
InChIKeyOLUOLFDVVLLYGL-UHFFFAOYSA-N
XLogP7.84
TPSA156.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.08
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 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?
The InChIKey is OLUOLFDVVLLYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3/q-2.
What are the key properties of 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?
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 has a molecular weight of 875.08 g/mol, XLogP of 7.84, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20674179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).