(1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide

C21H25IN2O2 — CID 163332073

About (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide

(1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide (PubChem CID 163332073) has the molecular formula C21H25IN2O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide.

Molecular Properties

• Compound Name: (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
• PubChem CID: 163332073
• Molecular Formula: C21H25IN2O2
• Molecular Weight: 464.35 g/mol
• Exact Mass: 464.10
• IUPAC Name: (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
• SMILES: C/C=C1\C[N+]2(CC)CC[C@]34C(=C(C=O)C1CC32)Nc1c(O)cccc14.[I-]
• InChI: InChI=1S/C21H24N2O2.HI/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23;/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25);1H/b13-3+;/t14?,18?,21-,23?;/m1./s1
• InChIKey: DWSMYYYPZHBSDY-GHDOGMBESA-N
• XLogP: 0.10
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.35
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide?

The IUPAC name of (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide (CID 163332073) is (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide.

What is the SMILES notation for (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide?

The canonical SMILES for (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide is C/C=C1\C[N+]2(CC)CC[C@]34C(=C(C=O)C1CC32)Nc1c(O)cccc14.[I-].

What is the InChIKey of (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide?

The InChIKey is DWSMYYYPZHBSDY-GHDOGMBESA-N. The full InChI is InChI=1S/C21H24N2O2.HI/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23;/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25);1H/b13-3+;/t14?,18?,21-,23?;/m1./s1.

What are the key properties of (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide?

(1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide has a molecular weight of 464.35 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12Z)-14-ethyl-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide is sourced from PubChem (CID 163332073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).