3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate

C170H257N13O16 — CID 158326466

About 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate

3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate (PubChem CID 158326466) has the molecular formula C170H257N13O16 and a molecular weight of 2739.00 g/mol. Its IUPAC name is 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate.

Molecular Properties

• Compound Name: 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate
• PubChem CID: 158326466
• Molecular Formula: C170H257N13O16
• Molecular Weight: 2739.00 g/mol
• Exact Mass: 2736.97
• IUPAC Name: 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate
• SMILES: CC1(CO)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Cc2cccc3cc/c(=C4/C(=O)C(c5ccc6cccc7c6c5NC(C)(COC(=O)NCCCCCCCCCCCCCCCCCC)C7)=C4O)c(c23)=N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCOC#N.O=c1c(O)c(O)c1=O
• InChI: InChI=1S/C70H102N4O6.2C32H51N3O2.C19H37NO.C13H14N2O.C4H2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-71-67(77)79-51-69(3)49-55-41-37-39-53-43-45-57(63(73-69)59(53)55)61-65(75)62(66(61)76)58-46-44-54-40-38-42-56-50-70(4,74-64(58)60(54)56)52-80-68(78)72-48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-31(36)37-26-32(2)34-28-23-19-21-27-22-20-24-29(35-32)30(27)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20;1-13(8-16)14-10-6-2-4-9-5-3-7-11(15-13)12(9)10;5-1-2(6)4(8)3(1)7/h37-46,73,75H,5-36,47-52H2,1-4H3,(H,71,77)(H,72,78);2*19-24,34-35H,3-18,25-26H2,1-2H3,(H,33,36);2-18H2,1H3;2-7,14-16H,8H2,1H3;5-6H/b62-58-
• InChIKey: GPLVNASJOIULCQ-PCHHUBDHSA-N
• XLogP: 43.92
• TPSA: 415.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 95
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2739.00
LogP ≤ 5	43.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate?

The IUPAC name of 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate (CID 158326466) is 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate.

What is the SMILES notation for 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate?

The canonical SMILES for 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate is CC1(CO)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Cc2cccc3cc/c(=C4/C(=O)C(c5ccc6cccc7c6c5NC(C)(COC(=O)NCCCCCCCCCCCCCCCCCC)C7)=C4O)c(c23)=N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCNC(=O)OCC1(C)Nc2cccc3cccc(c23)N1.CCCCCCCCCCCCCCCCCCOC#N.O=c1c(O)c(O)c1=O.

What is the InChIKey of 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate?

The InChIKey is GPLVNASJOIULCQ-PCHHUBDHSA-N. The full InChI is InChI=1S/C70H102N4O6.2C32H51N3O2.C19H37NO.C13H14N2O.C4H2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-71-67(77)79-51-69(3)49-55-41-37-39-53-43-45-57(63(73-69)59(53)55)61-65(75)62(66(61)76)58-46-44-54-40-38-42-56-50-70(4,74-64(58)60(54)56)52-80-68(78)72-48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-31(36)37-26-32(2)34-28-23-19-21-27-22-20-24-29(35-32)30(27)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20;1-13(8-16)14-10-6-2-4-9-5-3-7-11(15-13)12(9)10;5-1-2(6)4(8)3(1)7/h37-46,73,75H,5-36,47-52H2,1-4H3,(H,71,77)(H,72,78);2*19-24,34-35H,3-18,25-26H2,1-2H3,(H,33,36);2-18H2,1H3;2-7,14-16H,8H2,1H3;5-6H/b62-58-;;;;;.

What are the key properties of 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate?

3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate has a molecular weight of 2739.00 g/mol, XLogP of 43.92, 95 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate is sourced from PubChem (CID 158326466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).