2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole

C33H36IN4O4+ — CID 173495851

About 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole

2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole (PubChem CID 173495851) has the molecular formula C33H36IN4O4+ and a molecular weight of 679.58 g/mol. Its IUPAC name is 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole.

Molecular Properties

• Compound Name: 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
• PubChem CID: 173495851
• Molecular Formula: C33H36IN4O4+
• Molecular Weight: 679.58 g/mol
• Exact Mass: 679.18
• IUPAC Name: 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
• SMILES: CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2CI)C(C)(C)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C33H36IN4O4/c1-32(2)26-18-23(37(39)40)12-14-28(26)35(5)30(32)16-10-21-8-7-9-22(25(21)20-34)11-17-31-33(3,4)27-19-24(38(41)42)13-15-29(27)36(31)6/h10-19H,7-9,20H2,1-6H3/q+1
• InChIKey: ZSQKIWKRIAELBG-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 92.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.58
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole?

The IUPAC name of 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole (CID 173495851) is 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole.

What is the SMILES notation for 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole?

The canonical SMILES for 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2CI)C(C)(C)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole?

The InChIKey is ZSQKIWKRIAELBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36IN4O4/c1-32(2)26-18-23(37(39)40)12-14-28(26)35(5)30(32)16-10-21-8-7-9-22(25(21)20-34)11-17-31-33(3,4)27-19-24(38(41)42)13-15-29(27)36(31)6/h10-19H,7-9,20H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole?

2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole has a molecular weight of 679.58 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole is sourced from PubChem (CID 173495851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).