carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate

C37H32N2O6 — CID 158738893

About carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate

carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate (PubChem CID 158738893) has the molecular formula C37H32N2O6 and a molecular weight of 600.67 g/mol. Its IUPAC name is carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate.

Molecular Properties

• Compound Name: carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate
• PubChem CID: 158738893
• Molecular Formula: C37H32N2O6
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.23
• IUPAC Name: carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate
• SMILES: CC1C(=CC2C(=O)C(=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2[O-])N(C)c2ccc3cc(C(=O)O)ccc3c21.O=C=O
• InChI: InChI=1S/C36H32N2O4.CO2/c1-19-29(37(4)27-14-12-21-16-22(35(41)42)10-13-23(21)31(19)27)17-25-33(39)26(34(25)40)18-30-36(2,3)32-24-9-7-6-8-20(24)11-15-28(32)38(30)5;2-1-3/h6-19,25,33H,1-5H3,(H,41,42)
• InChIKey: IMAMRVZAEWOALO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate?

The IUPAC name of carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate (CID 158738893) is carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate.

What is the SMILES notation for carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate?

The canonical SMILES for carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate is CC1C(=CC2C(=O)C(=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2[O-])N(C)c2ccc3cc(C(=O)O)ccc3c21.O=C=O.

What is the InChIKey of carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate?

The InChIKey is IMAMRVZAEWOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4.CO2/c1-19-29(37(4)27-14-12-21-16-22(35(41)42)10-13-23(21)31(19)27)17-25-33(39)26(34(25)40)18-30-36(2,3)32-24-9-7-6-8-20(24)11-15-28(32)38(30)5;2-1-3/h6-19,25,33H,1-5H3,(H,41,42);.

What are the key properties of carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate?

carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate has a molecular weight of 600.67 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[(7-carboxy-1,3-dimethyl-1H-benzo[e]indol-2-ylidene)methyl]-3-oxo-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-olate is sourced from PubChem (CID 158738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).