acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium

C27H31N2O3+ — CID 139934056

About acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium

acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium (PubChem CID 139934056) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium.

Molecular Properties

• Compound Name: acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium
• PubChem CID: 139934056
• Molecular Formula: C27H31N2O3+
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.23
• IUPAC Name: acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium
• SMILES: CCCC/[N+](C(C)=O)=c1/c(O)c(C=C2N(CC)c3c(ccc4ccccc34)C2(C)C)c1=O
• InChI: InChI=1S/C27H30N2O3/c1-6-8-15-29(17(3)30)24-25(31)20(26(24)32)16-22-27(4,5)21-14-13-18-11-9-10-12-19(18)23(21)28(22)7-2/h9-14,16H,6-8,15H2,1-5H3/p+1
• InChIKey: NJAQPHLMMZCTCE-UHFFFAOYSA-O
• XLogP: 4.06
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium?

The IUPAC name of acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium (CID 139934056) is acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium.

What is the SMILES notation for acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium?

The canonical SMILES for acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium is CCCC/[N+](C(C)=O)=c1/c(O)c(C=C2N(CC)c3c(ccc4ccccc34)C2(C)C)c1=O.

What is the InChIKey of acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium?

The InChIKey is NJAQPHLMMZCTCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O3/c1-6-8-15-29(17(3)30)24-25(31)20(26(24)32)16-22-27(4,5)21-14-13-18-11-9-10-12-19(18)23(21)28(22)7-2/h9-14,16H,6-8,15H2,1-5H3/p+1.

What are the key properties of acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium?

acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium has a molecular weight of 431.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl-butyl-[3-[(1-ethyl-3,3-dimethylbenzo[g]indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]azanium is sourced from PubChem (CID 139934056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).