6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide

C28H22I2N4O4 — CID 15401784

IUPAC6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
SMILESC[n+]1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc[n+](C)cc2)C4=O)cc1.[I-].[I-]
InChIInChI=1S/C28H22N4O4.2HI/c1-29-11-7-17(8-12-29)15-31-25(33)19-3-5-21-24-22(6-4-20(23(19)24)26(31)34)28(36)32(27(21)35)16-18-9-13-30(2)14-10-18;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXQLWZFYQQVOTAG-UHFFFAOYSA-L
MW732.32 g/mol
LogP-3.91
Rot. Bonds4

About 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide

6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide (PubChem CID 15401784) has the molecular formula C28H22I2N4O4 and a molecular weight of 732.32 g/mol. Its IUPAC name is 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide.

Molecular Properties

Compound Name6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
PubChem CID15401784
Molecular FormulaC28H22I2N4O4
Molecular Weight732.32 g/mol
Exact Mass731.97
IUPAC Name6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
SMILESC[n+]1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc[n+](C)cc2)C4=O)cc1.[I-].[I-]
InChIInChI=1S/C28H22N4O4.2HI/c1-29-11-7-17(8-12-29)15-31-25(33)19-3-5-21-24-22(6-4-20(23(19)24)26(31)34)28(36)32(27(21)35)16-18-9-13-30(2)14-10-18;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXQLWZFYQQVOTAG-UHFFFAOYSA-L
XLogP-3.91
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.32
LogP ≤ 5-3.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide?
The IUPAC name of 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide (CID 15401784) is 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide.
What is the SMILES notation for 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide?
The canonical SMILES for 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide is C[n+]1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2cc[n+](C)cc2)C4=O)cc1.[I-].[I-].
What is the InChIKey of 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide?
The InChIKey is XQLWZFYQQVOTAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22N4O4.2HI/c1-29-11-7-17(8-12-29)15-31-25(33)19-3-5-21-24-22(6-4-20(23(19)24)26(31)34)28(36)32(27(21)35)16-18-9-13-30(2)14-10-18;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide?
6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide has a molecular weight of 732.32 g/mol, XLogP of -3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide is sourced from PubChem (CID 15401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).