4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate

C35H41IN2O7 — CID 160945727

About 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate

4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate (PubChem CID 160945727) has the molecular formula C35H41IN2O7 and a molecular weight of 728.62 g/mol. Its IUPAC name is 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate.

Molecular Properties

• Compound Name: 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate
• PubChem CID: 160945727
• Molecular Formula: C35H41IN2O7
• Molecular Weight: 728.62 g/mol
• Exact Mass: 728.20
• IUPAC Name: 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate
• SMILES: C=C(O)CCC[N+]1=C(C=CC=CC=C2N(CCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(I)OO[O-]
• InChI: InChI=1S/C34H40N2O3.CHIO4/c1-25(37)15-13-23-35-28-18-11-9-16-26(28)33(2,3)30(35)20-7-6-8-21-31-34(4,5)27-17-10-12-19-29(27)36(31)24-14-22-32(38)39;2-1(3)5-6-4/h6-12,16-21H,1,13-15,22-24H2,2-5H3,(H-,37,38,39);4H
• InChIKey: WHYJJKICMCNKGD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.62
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate?

The IUPAC name of 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate (CID 160945727) is 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate.

What is the SMILES notation for 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate?

The canonical SMILES for 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate is C=C(O)CCC[N+]1=C(C=CC=CC=C2N(CCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(I)OO[O-].

What is the InChIKey of 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate?

The InChIKey is WHYJJKICMCNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3.CHIO4/c1-25(37)15-13-23-35-28-18-11-9-16-26(28)33(2,3)30(35)20-7-6-8-21-31-34(4,5)27-17-10-12-19-29(27)36(31)24-14-22-32(38)39;2-1(3)5-6-4/h6-12,16-21H,1,13-15,22-24H2,2-5H3,(H-,37,38,39);4H.

What are the key properties of 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate?

4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate has a molecular weight of 728.62 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate is sourced from PubChem (CID 160945727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).