2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid

C47H48N4O10S2 — CID 72594899

About 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid

2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid (PubChem CID 72594899) has the molecular formula C47H48N4O10S2 and a molecular weight of 893.05 g/mol. Its IUPAC name is 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid
• PubChem CID: 72594899
• Molecular Formula: C47H48N4O10S2
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.28
• IUPAC Name: 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid
• SMILES: CCCCN1C(=O)C(=C2C(=CC=c3c4cccc5c(S(=O)(=O)O)ccc(c54)n3CC)CCC2=CC=c2c3cccc4c(S(=O)(=O)O)ccc(c43)n2CC)C(=O)N(C(C)COC)C1=O
• InChI: InChI=1S/C47H48N4O10S2/c1-6-9-26-50-45(52)44(46(53)51(47(50)54)28(4)27-61-5)41-29(18-20-35-31-12-10-14-33-39(62(55,56)57)24-22-37(42(31)33)48(35)7-2)16-17-30(41)19-21-36-32-13-11-15-34-40(63(58,59)60)25-23-38(43(32)34)49(36)8-3/h10-15,18-25,28H,6-9,16-17,26-27H2,1-5H3,(H,55,56,57)(H,58,59,60)
• InChIKey: KZAQJJWGQACLDR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 185.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid?

The IUPAC name of 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid (CID 72594899) is 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid.

What is the SMILES notation for 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid?

The canonical SMILES for 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid is CCCCN1C(=O)C(=C2C(=CC=c3c4cccc5c(S(=O)(=O)O)ccc(c54)n3CC)CCC2=CC=c2c3cccc4c(S(=O)(=O)O)ccc(c43)n2CC)C(=O)N(C(C)COC)C1=O.

What is the InChIKey of 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid?

The InChIKey is KZAQJJWGQACLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O10S2/c1-6-9-26-50-45(52)44(46(53)51(47(50)54)28(4)27-61-5)41-29(18-20-35-31-12-10-14-33-39(62(55,56)57)24-22-37(42(31)33)48(35)7-2)16-17-30(41)19-21-36-32-13-11-15-34-40(63(58,59)60)25-23-38(43(32)34)49(36)8-3/h10-15,18-25,28H,6-9,16-17,26-27H2,1-5H3,(H,55,56,57)(H,58,59,60).

What are the key properties of 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid?

2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid has a molecular weight of 893.05 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-butyl-3-(1-methoxypropan-2-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonic acid is sourced from PubChem (CID 72594899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).