2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C70H70N6O8 — CID 159893944

About 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 159893944) has the molecular formula C70H70N6O8 and a molecular weight of 1123.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 159893944
• Molecular Formula: C70H70N6O8
• Molecular Weight: 1123.36 g/mol
• Exact Mass: 1122.53
• IUPAC Name: 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCN1/C(=C/C2=C([O-])/C(=C/c3ccc4ccccc4[n+]3CC)C2=O)C=Cc2ccccc21.CN(C)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1.COC1=CC(=[N+](C)C)C=CC1C1C(=O)C(c2ccc(N(C)C)cc2OC)=C1[O-]
• InChI: InChI=1S/C28H24N2O2.C22H26N2O4.C20H20N2O2/c1-3-29-21(15-13-19-9-5-7-11-25(19)29)17-23-27(31)24(28(23)32)18-22-16-14-20-10-6-8-12-26(20)30(22)4-2;1-23(2)13-7-9-15(17(11-13)27-5)19-21(25)20(22(19)26)16-10-8-14(24(3)4)12-18(16)28-6;1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-18H,3-4H2,1-2H3;7-12,15,19H,1-6H3;5-12H,1-4H3
• InChIKey: NVCIYDQEAIXUTR-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 158.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.36
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 159893944) is 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C/C2=C([O-])/C(=C/c3ccc4ccccc4[n+]3CC)C2=O)C=Cc2ccccc21.CN(C)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1.COC1=CC(=[N+](C)C)C=CC1C1C(=O)C(c2ccc(N(C)C)cc2OC)=C1[O-].

What is the InChIKey of 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is NVCIYDQEAIXUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2.C22H26N2O4.C20H20N2O2/c1-3-29-21(15-13-19-9-5-7-11-25(19)29)17-23-27(31)24(28(23)32)18-22-16-14-20-10-6-8-12-26(20)30(22)4-2;1-23(2)13-7-9-15(17(11-13)27-5)19-21(25)20(22(19)26)16-10-8-14(24(3)4)12-18(16)28-6;1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-18H,3-4H2,1-2H3;7-12,15,19H,1-6H3;5-12H,1-4H3.

What are the key properties of 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 1123.36 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 159893944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).