13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide

C15H12IN3 — CID 53327940

IUPAC13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide
SMILESC[n+]1cccc2c1nc1ccc3ccccc3n12.[I-]
InChIInChI=1S/C15H12N3.HI/c1-17-10-4-7-13-15(17)16-14-9-8-11-5-2-3-6-12(11)18(13)14;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyFTCPLNCNTPPZPO-UHFFFAOYSA-M
MW361.19 g/mol
LogP-0.53
Rot. Bonds

About 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide

13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide (PubChem CID 53327940) has the molecular formula C15H12IN3 and a molecular weight of 361.19 g/mol. Its IUPAC name is 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide.

Molecular Properties

Compound Name13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide
PubChem CID53327940
Molecular FormulaC15H12IN3
Molecular Weight361.19 g/mol
Exact Mass361.01
IUPAC Name13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide
SMILESC[n+]1cccc2c1nc1ccc3ccccc3n12.[I-]
InChIInChI=1S/C15H12N3.HI/c1-17-10-4-7-13-15(17)16-14-9-8-11-5-2-3-6-12(11)18(13)14;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyFTCPLNCNTPPZPO-UHFFFAOYSA-M
XLogP-0.53
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide?
The IUPAC name of 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide (CID 53327940) is 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide.
What is the SMILES notation for 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide?
The canonical SMILES for 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide is C[n+]1cccc2c1nc1ccc3ccccc3n12.[I-].
What is the InChIKey of 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide?
The InChIKey is FTCPLNCNTPPZPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N3.HI/c1-17-10-4-7-13-15(17)16-14-9-8-11-5-2-3-6-12(11)18(13)14;/h2-10H,1H3;1H/q+1;/p-1.
What are the key properties of 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide?
13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide has a molecular weight of 361.19 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1,11-diaza-13-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12(17),13,15-octaene iodide is sourced from PubChem (CID 53327940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).