(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide

C16H29IN2 — CID 139189447

IUPAC(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide
SMILESC[N@+]12CCCC[C@@H]1[C@H]1CCCN3CCC[C@@H](C2)[C@@H]13.[I-]
InChIInChI=1S/C16H29N2.HI/c1-18-11-3-2-8-15(18)14-7-5-10-17-9-4-6-13(12-18)16(14)17;/h13-16H,2-12H2,1H3;1H/q+1;/p-1/t13-,14+,15+,16-,18+;/m0./s1
InChIKeyWEDIBCSUPWLNGN-KBSUWBGSSA-M
MW376.33 g/mol
LogP-0.51
Rot. Bonds

About (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide

(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide (PubChem CID 139189447) has the molecular formula C16H29IN2 and a molecular weight of 376.33 g/mol. Its IUPAC name is (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide.

Molecular Properties

Compound Name(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide
PubChem CID139189447
Molecular FormulaC16H29IN2
Molecular Weight376.33 g/mol
Exact Mass376.14
IUPAC Name(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide
SMILESC[N@+]12CCCC[C@@H]1[C@H]1CCCN3CCC[C@@H](C2)[C@@H]13.[I-]
InChIInChI=1S/C16H29N2.HI/c1-18-11-3-2-8-15(18)14-7-5-10-17-9-4-6-13(12-18)16(14)17;/h13-16H,2-12H2,1H3;1H/q+1;/p-1/t13-,14+,15+,16-,18+;/m0./s1
InChIKeyWEDIBCSUPWLNGN-KBSUWBGSSA-M
XLogP-0.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide?
The IUPAC name of (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide (CID 139189447) is (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide.
What is the SMILES notation for (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide?
The canonical SMILES for (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide is C[N@+]12CCCC[C@@H]1[C@H]1CCCN3CCC[C@@H](C2)[C@@H]13.[I-].
What is the InChIKey of (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide?
The InChIKey is WEDIBCSUPWLNGN-KBSUWBGSSA-M. The full InChI is InChI=1S/C16H29N2.HI/c1-18-11-3-2-8-15(18)14-7-5-10-17-9-4-6-13(12-18)16(14)17;/h13-16H,2-12H2,1H3;1H/q+1;/p-1/t13-,14+,15+,16-,18+;/m0./s1.
What are the key properties of (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide?
(1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide has a molecular weight of 376.33 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9S,17S)-7-methyl-13-aza-7-azoniatetracyclo[7.7.1.02,7.013,17]heptadecane iodide is sourced from PubChem (CID 139189447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).