methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide

C28H41IN2 — CID 160920219

About methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide

methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide (PubChem CID 160920219) has the molecular formula C28H41IN2 and a molecular weight of 532.55 g/mol. Its IUPAC name is methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide.

Molecular Properties

• Compound Name: methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
• PubChem CID: 160920219
• Molecular Formula: C28H41IN2
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.23
• IUPAC Name: methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
• SMILES: C.C.C.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
• InChI: InChI=1S/C25H29N2.3CH4.HI/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;;;;/h7-17H,1-6H3;3*1H4;1H/q+1;;;;/p-1
• InChIKey: QQMWZEVWOSOBCH-UHFFFAOYSA-M
• XLogP: 4.47
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide?

The IUPAC name of methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide (CID 160920219) is methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide.

What is the SMILES notation for methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide?

The canonical SMILES for methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide is C.C.C.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-].

What is the InChIKey of methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide?

The InChIKey is QQMWZEVWOSOBCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2.3CH4.HI/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;;;;/h7-17H,1-6H3;3*1H4;1H/q+1;;;;/p-1.

What are the key properties of methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide?

methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide has a molecular weight of 532.55 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide is sourced from PubChem (CID 160920219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).