3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)

C71H112N5O15S+ — CID 157053237

About 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)

3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium) (PubChem CID 157053237) has the molecular formula C71H112N5O15S+ and a molecular weight of 1307.76 g/mol. Its IUPAC name is 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium).

Molecular Properties

• Compound Name: 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
• PubChem CID: 157053237
• Molecular Formula: C71H112N5O15S+
• Molecular Weight: 1307.76 g/mol
• Exact Mass: 1306.79
• IUPAC Name: 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
• SMILES: CCCCN(CCCC(=O)OCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC(=O)OCC)CCCS(=O)(=O)[O-])C=C3)C2=O)cc1.CCCCN(CCCC(=O)OCC)c1ccccc1.CC[NH+](C(C)C)C(C)C.CC[NH+](C(C)C)C(C)C.O=c1c(O)c(O)c1=O
• InChI: InChI=1S/C35H46N2O9S.C16H25NO2.2C8H19N.C4H2O4/c1-4-7-21-36(22-8-11-30(38)45-5-2)28-17-13-26(14-18-28)32-34(40)33(35(32)41)27-15-19-29(20-16-27)37(24-10-25-47(42,43)44)23-9-12-31(39)46-6-3;1-3-5-13-17(15-10-7-6-8-11-15)14-9-12-16(18)19-4-2;2*1-6-9(7(2)3)8(4)5;5-1-2(6)4(8)3(1)7/h13-20H,4-12,21-25H2,1-3H3,(H-,40,41,42,43,44);6-8,10-11H,3-5,9,12-14H2,1-2H3;2*7-8H,6H2,1-5H3;5-6H/p+1
• InChIKey: AALKRGTXGYKFLY-UHFFFAOYSA-O
• XLogP: 7.19
• TPSA: 269.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)?

The IUPAC name of 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium) (CID 157053237) is 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium).

What is the SMILES notation for 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)?

The canonical SMILES for 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium) is CCCCN(CCCC(=O)OCC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CCCC(=O)OCC)CCCS(=O)(=O)[O-])C=C3)C2=O)cc1.CCCCN(CCCC(=O)OCC)c1ccccc1.CC[NH+](C(C)C)C(C)C.CC[NH+](C(C)C)C(C)C.O=c1c(O)c(O)c1=O.

What is the InChIKey of 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)?

The InChIKey is AALKRGTXGYKFLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N2O9S.C16H25NO2.2C8H19N.C4H2O4/c1-4-7-21-36(22-8-11-30(38)45-5-2)28-17-13-26(14-18-28)32-34(40)33(35(32)41)27-15-19-29(20-16-27)37(24-10-25-47(42,43)44)23-9-12-31(39)46-6-3;1-3-5-13-17(15-10-7-6-8-11-15)14-9-12-16(18)19-4-2;2*1-6-9(7(2)3)8(4)5;5-1-2(6)4(8)3(1)7/h13-20H,4-12,21-25H2,1-3H3,(H-,40,41,42,43,44);6-8,10-11H,3-5,9,12-14H2,1-2H3;2*7-8H,6H2,1-5H3;5-6H/p+1.

What are the key properties of 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)?

3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium) has a molecular weight of 1307.76 g/mol, XLogP of 7.19, 34 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium) is sourced from PubChem (CID 157053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).