2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide

C26H22Br2I2N6O4 — CID 171358699

IUPAC2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide
SMILESC[n+]1ccn(CCN2C(=O)c3cc(Br)c4c5c(cc(Br)c(c35)C2=O)C(=O)N(CCn2cc[n+](C)c2)C4=O)c1.[I-].[I-]
InChIInChI=1S/C26H22Br2N6O4.2HI/c1-29-3-5-31(13-29)7-9-33-23(35)15-11-18(28)22-20-16(12-17(27)21(19(15)20)25(33)37)24(36)34(26(22)38)10-8-32-6-4-30(2)14-32;;/h3-6,11-14H,7-10H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOOWDLWMGSZMQJC-UHFFFAOYSA-L
MW896.12 g/mol
LogP-3.78
Rot. Bonds6

About 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide

2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide (PubChem CID 171358699) has the molecular formula C26H22Br2I2N6O4 and a molecular weight of 896.12 g/mol. Its IUPAC name is 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide.

Molecular Properties

Compound Name2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide
PubChem CID171358699
Molecular FormulaC26H22Br2I2N6O4
Molecular Weight896.12 g/mol
Exact Mass893.82
IUPAC Name2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide
SMILESC[n+]1ccn(CCN2C(=O)c3cc(Br)c4c5c(cc(Br)c(c35)C2=O)C(=O)N(CCn2cc[n+](C)c2)C4=O)c1.[I-].[I-]
InChIInChI=1S/C26H22Br2N6O4.2HI/c1-29-3-5-31(13-29)7-9-33-23(35)15-11-18(28)22-20-16(12-17(27)21(19(15)20)25(33)37)24(36)34(26(22)38)10-8-32-6-4-30(2)14-32;;/h3-6,11-14H,7-10H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOOWDLWMGSZMQJC-UHFFFAOYSA-L
XLogP-3.78
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500896.12
LogP ≤ 5-3.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide?
The IUPAC name of 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide (CID 171358699) is 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide.
What is the SMILES notation for 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide?
The canonical SMILES for 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide is C[n+]1ccn(CCN2C(=O)c3cc(Br)c4c5c(cc(Br)c(c35)C2=O)C(=O)N(CCn2cc[n+](C)c2)C4=O)c1.[I-].[I-].
What is the InChIKey of 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide?
The InChIKey is OOWDLWMGSZMQJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22Br2N6O4.2HI/c1-29-3-5-31(13-29)7-9-33-23(35)15-11-18(28)22-20-16(12-17(27)21(19(15)20)25(33)37)24(36)34(26(22)38)10-8-32-6-4-30(2)14-32;;/h3-6,11-14H,7-10H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide?
2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide has a molecular weight of 896.12 g/mol, XLogP of -3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-6,13-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone diiodide is sourced from PubChem (CID 171358699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).