1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide

C18H16IN9O2 — CID 11497238

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
SMILESCn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIInChI=1S/C18H15N9O2.HI/c1-25-7-3-5-11(9-25)19-18(28)22-17-21-14-12(10-26(2)23-14)16-20-15(24-27(16)17)13-6-4-8-29-13;/h3-10H,1-2H3,(H-,19,21,22,23,28);1H
InChIKeyJLZITONHHHCGNY-UHFFFAOYSA-N
MW517.29 g/mol
LogP-1.26
Rot. Bonds3

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide (PubChem CID 11497238) has the molecular formula C18H16IN9O2 and a molecular weight of 517.29 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
PubChem CID11497238
Molecular FormulaC18H16IN9O2
Molecular Weight517.29 g/mol
Exact Mass517.05
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
SMILESCn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIInChI=1S/C18H15N9O2.HI/c1-25-7-3-5-11(9-25)19-18(28)22-17-21-14-12(10-26(2)23-14)16-20-15(24-27(16)17)13-6-4-8-29-13;/h3-10H,1-2H3,(H-,19,21,22,23,28);1H
InChIKeyJLZITONHHHCGNY-UHFFFAOYSA-N
XLogP-1.26
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide (CID 11497238) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide is Cn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-].
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide?
The InChIKey is JLZITONHHHCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N9O2.HI/c1-25-7-3-5-11(9-25)19-18(28)22-17-21-14-12(10-26(2)23-14)16-20-15(24-27(16)17)13-6-4-8-29-13;/h3-10H,1-2H3,(H-,19,21,22,23,28);1H.
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide has a molecular weight of 517.29 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide is sourced from PubChem (CID 11497238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).