methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide

C23H31IN2O2 — CID 75062667

IUPACmethyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide
SMILESCCC12CCC[N+]3(CC)CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C23.[I-]
InChIInChI=1S/C23H30N2O2.HI/c1-4-22-11-8-13-25(5-2)14-12-23(21(22)25)17-9-6-7-10-18(17)24-19(23)16(15-22)20(26)27-3;/h6-7,9-10,21H,4-5,8,11-15H2,1-3H3;1H
InChIKeyIOXQUZMZQNSDNU-UHFFFAOYSA-N
MW494.42 g/mol
LogP0.98
Rot. Bonds3

About methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide

methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide (PubChem CID 75062667) has the molecular formula C23H31IN2O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide.

Molecular Properties

Compound Namemethyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide
PubChem CID75062667
Molecular FormulaC23H31IN2O2
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC Namemethyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide
SMILESCCC12CCC[N+]3(CC)CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C23.[I-]
InChIInChI=1S/C23H30N2O2.HI/c1-4-22-11-8-13-25(5-2)14-12-23(21(22)25)17-9-6-7-10-18(17)24-19(23)16(15-22)20(26)27-3;/h6-7,9-10,21H,4-5,8,11-15H2,1-3H3;1H
InChIKeyIOXQUZMZQNSDNU-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide with MolForge

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Related Compounds

methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 124839391
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12S,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 933008
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (1S,12R,19R)-12-ethyl-15-sulfanylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10619049
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (1R,12R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride
CID 171035921
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl (1S,12S)-4-bromo-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 134865808
ethyl (1R,12S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10926650
methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957

Frequently Asked Questions

What is the IUPAC name of methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide?
The IUPAC name of methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide (CID 75062667) is methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide.
What is the SMILES notation for methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide?
The canonical SMILES for methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide is CCC12CCC[N+]3(CC)CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C23.[I-].
What is the InChIKey of methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide?
The InChIKey is IOXQUZMZQNSDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.HI/c1-4-22-11-8-13-25(5-2)14-12-23(21(22)25)17-9-6-7-10-18(17)24-19(23)16(15-22)20(26)27-3;/h6-7,9-10,21H,4-5,8,11-15H2,1-3H3;1H.
What are the key properties of methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide?
methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide has a molecular weight of 494.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide is sourced from PubChem (CID 75062667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).