6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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

C28H28I2N6O4 — CID 139148419

IUPAC6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.[I-].[I-]
InChIInChI=1S/C28H28N6O4.2HI/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;;/h5-8,13-18H,3-4,9-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPYUPBTSFBVDDMH-UHFFFAOYSA-L
MW766.38 g/mol
LogP-4.53
Rot. Bonds8

About 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 139148419) has the molecular formula C28H28I2N6O4 and a molecular weight of 766.38 g/mol. Its IUPAC name is 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 CID139148419
Molecular FormulaC28H28I2N6O4
Molecular Weight766.38 g/mol
Exact Mass766.03
IUPAC Name6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.[I-].[I-]
InChIInChI=1S/C28H28N6O4.2HI/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;;/h5-8,13-18H,3-4,9-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPYUPBTSFBVDDMH-UHFFFAOYSA-L
XLogP-4.53
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.38
LogP ≤ 5-4.53
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'}

Analyze 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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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Related Compounds

2-(3-(1H-imidazol-1-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2850555
15-(1H-imidazol-2-yl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10267564
[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-naphthalen-2-ylmethanone
CID 53611323
2-[3-(3-Benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide
CID 171347893
2-[3-(3-Methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171349340
2-[3-(3-Ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171352827
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
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 2985645
[4-(1-Methyl-2-imidazolyl)-1-piperazinyl](3,4-xylyl)methanone
CID 25284778
2,7-Bis(3-(1h-imidazol-1-yl)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone
CID 10116797
[3-Butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57161066
2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518237

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 139148419) is 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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+]1ccn(CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCn2cc[n+](C)c2)C4=O)c1.[I-].[I-].
What is the InChIKey of 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 PYUPBTSFBVDDMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H28N6O4.2HI/c1-29-13-15-31(17-29)9-3-11-33-25(35)19-5-7-21-24-22(8-6-20(23(19)24)26(33)36)28(38)34(27(21)37)12-4-10-32-16-14-30(2)18-32;;/h5-8,13-18H,3-4,9-12H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 766.38 g/mol, XLogP of -4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-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 139148419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).