(1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

C28H35N7O3 — CID 144961341

About (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

(1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (PubChem CID 144961341) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
• PubChem CID: 144961341
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
• SMILES: C=C(C)/C(=N\C(=N\C)Nc1cc([N+](=O)[O-])c(NCCN(C)C)cc1OC)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C28H35N7O3/c1-18(2)26(21-17-34-13-8-10-19-9-7-11-20(21)27(19)34)32-28(29-3)31-23-15-24(35(36)37)22(16-25(23)38-6)30-12-14-33(4)5/h7,9,11,15-17,30H,1,8,10,12-14H2,2-6H3,(H,29,31)/b32-26+
• InChIKey: AEGSRKZBFUIDCD-HMZBKAONSA-N
• XLogP: 4.94
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?

The IUPAC name of (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (CID 144961341) is (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.

What is the SMILES notation for (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?

The canonical SMILES for (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is C=C(C)/C(=N\C(=N\C)Nc1cc([N+](=O)[O-])c(NCCN(C)C)cc1OC)c1cn2c3c(cccc13)CCC2.

What is the InChIKey of (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?

The InChIKey is AEGSRKZBFUIDCD-HMZBKAONSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18(2)26(21-17-34-13-8-10-19-9-7-11-20(21)27(19)34)32-28(29-3)31-23-15-24(35(36)37)22(16-25(23)38-6)30-12-14-33(4)5/h7,9,11,15-17,30H,1,8,10,12-14H2,2-6H3,(H,29,31)/b32-26+.

What are the key properties of (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?

(1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine has a molecular weight of 517.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is sourced from PubChem (CID 144961341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).