2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C104H138N6O12-2 — CID 91463744

IUPAC2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4[O-])c(c23)N1.CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3C)C2=O)C=Cc2ccccc21
InChIInChI=1S/C78H118N4O10.C26H20N2O2/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4;1-27-19(13-11-17-7-3-5-9-23(17)27)15-21-25(29)22(26(21)30)16-20-14-12-18-8-4-6-10-24(18)28(20)2/h41-46,51-54,71-72,75-76,79-82H,5-40,47-50,55-58H2,1-4H3;3-16H,1-2H3/q-2;
InChIKeyRWYNHAZBIUCQBB-UHFFFAOYSA-N
MW1664.28 g/mol
LogP21.55
Rot. Bonds52

About 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 91463744) has the molecular formula C104H138N6O12-2 and a molecular weight of 1664.28 g/mol. Its IUPAC name is 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID91463744
Molecular FormulaC104H138N6O12-2
Molecular Weight1664.28 g/mol
Exact Mass1663.04
IUPAC Name2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4[O-])c(c23)N1.CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3C)C2=O)C=Cc2ccccc21
InChIInChI=1S/C78H118N4O10.C26H20N2O2/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4;1-27-19(13-11-17-7-3-5-9-23(17)27)15-21-25(29)22(26(21)30)16-20-14-12-18-8-4-6-10-24(18)28(20)2/h41-46,51-54,71-72,75-76,79-82H,5-40,47-50,55-58H2,1-4H3;3-16H,1-2H3/q-2;
InChIKeyRWYNHAZBIUCQBB-UHFFFAOYSA-N
XLogP21.55
TPSA246.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds52
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.28
LogP ≤ 521.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
CID 90743469
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
[4-[3-[9-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 130346367
2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21135123
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
CID 158843380
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 54461057
[4-[3-[2,2-bis(hexanoyloxymethyl)-6,6a,7,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexa-2,3,4,5-tetraenoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91133527
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 177396565

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 91463744) is 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4[O-])c(c23)N1.CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3C)C2=O)C=Cc2ccccc21.
What is the InChIKey of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is RWYNHAZBIUCQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H118N4O10.C26H20N2O2/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4;1-27-19(13-11-17-7-3-5-9-23(17)27)15-21-25(29)22(26(21)30)16-20-14-12-18-8-4-6-10-24(18)28(20)2/h41-46,51-54,71-72,75-76,79-82H,5-40,47-50,55-58H2,1-4H3;3-16H,1-2H3/q-2;.
What are the key properties of 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 1664.28 g/mol, XLogP of 21.55, 52 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 91463744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).