(11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide

C23H29IN2O — CID 163332085

About (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide

(11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide (PubChem CID 163332085) has the molecular formula C23H29IN2O and a molecular weight of 476.40 g/mol. Its IUPAC name is (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide.

Molecular Properties

• Compound Name: (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide
• PubChem CID: 163332085
• Molecular Formula: C23H29IN2O
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.13
• IUPAC Name: (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide
• SMILES: C/C=C1/C[N+]2(CCCC)CCC34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.[I-]
• InChI: InChI=1S/C23H28N2O.HI/c1-3-5-11-25-12-10-23-19-8-6-7-9-20(19)24-22(23)18(15-26)17(13-21(23)25)16(4-2)14-25;/h4,6-9,15,17,21H,3,5,10-14H2,1-2H3;1H/b16-4-;/t17-,21-,23?,25?;/m0./s1
• InChIKey: PJYLZVWATFEZJZ-JFIFEHGRSA-N
• XLogP: 1.18
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide?

The IUPAC name of (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide (CID 163332085) is (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide.

What is the SMILES notation for (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide?

The canonical SMILES for (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide is C/C=C1/C[N+]2(CCCC)CCC34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.[I-].

What is the InChIKey of (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide?

The InChIKey is PJYLZVWATFEZJZ-JFIFEHGRSA-N. The full InChI is InChI=1S/C23H28N2O.HI/c1-3-5-11-25-12-10-23-19-8-6-7-9-20(19)24-22(23)18(15-26)17(13-21(23)25)16(4-2)14-25;/h4,6-9,15,17,21H,3,5,10-14H2,1-2H3;1H/b16-4-;/t17-,21-,23?,25?;/m0./s1.

What are the key properties of (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide?

(11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide has a molecular weight of 476.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,12E,17S)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde iodide is sourced from PubChem (CID 163332085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).