(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide

C20H23IN2O2 — CID 71966242

IUPAC(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
SMILESCC=C1C[N+]2(C)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.[I-]
InChIInChI=1S/C20H22N2O2.HI/c1-3-12-10-22(2)8-7-20-15-5-4-6-16(24)18(15)21-19(20)14(11-23)13(12)9-17(20)22;/h3-6,11,13,17H,7-10H2,1-2H3,(H-,21,23,24);1H/t13-,17-,20+,22?;/m0./s1
InChIKeyAUEXYNCBZNPPCZ-JFMWMCIFSA-N
MW450.32 g/mol
LogP-0.29
Rot. Bonds1

About (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide

(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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 71966242) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
PubChem CID71966242
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC Name(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide
SMILESCC=C1C[N+]2(C)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.[I-]
InChIInChI=1S/C20H22N2O2.HI/c1-3-12-10-22(2)8-7-20-15-5-4-6-16(24)18(15)21-19(20)14(11-23)13(12)9-17(20)22;/h3-6,11,13,17H,7-10H2,1-2H3,(H-,21,23,24);1H/t13-,17-,20+,22?;/m0./s1
InChIKeyAUEXYNCBZNPPCZ-JFMWMCIFSA-N
XLogP-0.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(1R,11S,12Z,17S)-12-ethylidene-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 18397907
(1S,11S,12Z,17S)-12-ethylidene-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 7001883
(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
(1R,11S,12Z,14S,17S)-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
CID 6589813
(1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 11870850
(1R,11S,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 57369607
(12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 22046090
(11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 6420084
(1R,11S,12E,14S,17S)-14-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-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
CID 125429201
(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-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
CID 125429374
(1R,11S,12Z,17S)-14-ethyl-12-ethylidene-10-formyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-6-olate;hydroiodide
CID 131665188
(11S,12E,17S)-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 chloride
CID 44654932

Frequently Asked Questions

What is the IUPAC name of (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide (CID 71966242) is (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide is CC=C1C[N+]2(C)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.[I-].
What is the InChIKey of (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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 AUEXYNCBZNPPCZ-JFMWMCIFSA-N. The full InChI is InChI=1S/C20H22N2O2.HI/c1-3-12-10-22(2)8-7-20-15-5-4-6-16(24)18(15)21-19(20)14(11-23)13(12)9-17(20)22;/h3-6,11,13,17H,7-10H2,1-2H3,(H-,21,23,24);1H/t13-,17-,20+,22?;/m0./s1.
What are the key properties of (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde iodide?
(1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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 450.32 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,17S)-12-ethylidene-6-hydroxy-14-methyl-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 71966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).