(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide

C17H22INO — CID 143681597

IUPAC(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide
SMILESCC1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CC[NH2+]3)CC1=O.[I-]
InChIInChI=1S/C17H21NO.HI/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19;/h2-5,11,14-15,18H,6-10H2,1H3;1H/t11?,14-,15+,17+;/m0./s1
InChIKeyANPQXJZRGWBODT-VSUVJHGESA-N
MW383.27 g/mol
LogP-1.56
Rot. Bonds

About (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide

(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide (PubChem CID 143681597) has the molecular formula C17H22INO and a molecular weight of 383.27 g/mol. Its IUPAC name is (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide.

Molecular Properties

Compound Name(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide
PubChem CID143681597
Molecular FormulaC17H22INO
Molecular Weight383.27 g/mol
Exact Mass383.07
IUPAC Name(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide
SMILESCC1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CC[NH2+]3)CC1=O.[I-]
InChIInChI=1S/C17H21NO.HI/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19;/h2-5,11,14-15,18H,6-10H2,1H3;1H/t11?,14-,15+,17+;/m0./s1
InChIKeyANPQXJZRGWBODT-VSUVJHGESA-N
XLogP-1.56
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide?
The IUPAC name of (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide (CID 143681597) is (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide.
What is the SMILES notation for (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide?
The canonical SMILES for (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide is CC1C[C@H]2[C@H]3Cc4ccccc4[C@@]2(CC[NH2+]3)CC1=O.[I-].
What is the InChIKey of (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide?
The InChIKey is ANPQXJZRGWBODT-VSUVJHGESA-N. The full InChI is InChI=1S/C17H21NO.HI/c1-11-8-14-15-9-12-4-2-3-5-13(12)17(14,6-7-18-15)10-16(11)19;/h2-5,11,14-15,18H,6-10H2,1H3;1H/t11?,14-,15+,17+;/m0./s1.
What are the key properties of (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide?
(1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide has a molecular weight of 383.27 g/mol, XLogP of -1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-12-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one iodide is sourced from PubChem (CID 143681597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).