bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide

C50H68I2N4O2+2 — CID 21127154

About bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide

bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide (PubChem CID 21127154) has the molecular formula C50H68I2N4O2+2 and a molecular weight of 1010.93 g/mol. Its IUPAC name is bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide.

Molecular Properties

• Compound Name: bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide
• PubChem CID: 21127154
• Molecular Formula: C50H68I2N4O2+2
• Molecular Weight: 1010.93 g/mol
• Exact Mass: 1010.34
• IUPAC Name: bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide
• SMILES: C[N+]1(CCO)CC[N+](C)(CC2CC3c4ccccc4C2c2ccccc23)CC1.C[N+]1(CCO)CC[N+](C)(CC2CC3c4ccccc4C2c2ccccc23)CC1.[I-].[I-]
• InChI: InChI=1S/2C25H34N2O.2HI/c2*1-26(15-16-28)11-13-27(2,14-12-26)18-19-17-24-20-7-3-5-9-22(20)25(19)23-10-6-4-8-21(23)24;;/h2*3-10,19,24-25,28H,11-18H2,1-2H3;2*1H/q2*+2;;/p-2
• InChIKey: FVWCCJNZXGAANO-UHFFFAOYSA-L
• XLogP: 0.37
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1010.93
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide?

The IUPAC name of bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide (CID 21127154) is bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide.

What is the SMILES notation for bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide?

The canonical SMILES for bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide is C[N+]1(CCO)CC[N+](C)(CC2CC3c4ccccc4C2c2ccccc23)CC1.C[N+]1(CCO)CC[N+](C)(CC2CC3c4ccccc4C2c2ccccc23)CC1.[I-].[I-].

What is the InChIKey of bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide?

The InChIKey is FVWCCJNZXGAANO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H34N2O.2HI/c2*1-26(15-16-28)11-13-27(2,14-12-26)18-19-17-24-20-7-3-5-9-22(20)25(19)23-10-6-4-8-21(23)24;;/h2*3-10,19,24-25,28H,11-18H2,1-2H3;2*1H/q2*+2;;/p-2.

What are the key properties of bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide?

bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide has a molecular weight of 1010.93 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide is sourced from PubChem (CID 21127154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).