2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione

C27H26N3O3+ — CID 155772943

IUPAC2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione
SMILESCOc1cccc2c1nc1ccccc1[n+]2CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26N3O3/c1-33-24-16-10-15-23-25(24)28-21-13-6-7-14-22(21)29(23)17-8-2-3-9-18-30-26(31)19-11-4-5-12-20(19)27(30)32/h4-7,10-16H,2-3,8-9,17-18H2,1H3/q+1
InChIKeyMRWLLKKYJSJQLP-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.54
Rot. Bonds8

About 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione

2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione (PubChem CID 155772943) has the molecular formula C27H26N3O3+ and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione
PubChem CID155772943
Molecular FormulaC27H26N3O3+
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione
SMILESCOc1cccc2c1nc1ccccc1[n+]2CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26N3O3/c1-33-24-16-10-15-23-25(24)28-21-13-6-7-14-22(21)29(23)17-8-2-3-9-18-30-26(31)19-11-4-5-12-20(19)27(30)32/h4-7,10-16H,2-3,8-9,17-18H2,1H3/q+1
InChIKeyMRWLLKKYJSJQLP-UHFFFAOYSA-N
XLogP4.54
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione (CID 155772943) is 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione is COc1cccc2c1nc1ccccc1[n+]2CCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione?
The InChIKey is MRWLLKKYJSJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3O3/c1-33-24-16-10-15-23-25(24)28-21-13-6-7-14-22(21)29(23)17-8-2-3-9-18-30-26(31)19-11-4-5-12-20(19)27(30)32/h4-7,10-16H,2-3,8-9,17-18H2,1H3/q+1.
What are the key properties of 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione?
2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione has a molecular weight of 440.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methoxyphenazin-5-ium-5-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 155772943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).