(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

C19H21ClN2O2 — CID 44654932

IUPAC(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
SMILESC/C=C1/C[NH+]2CCC34C(=C(C=O)[C@H]1C[C@H]23)Nc1c(O)cccc14.[Cl-]
InChIInChI=1S/C19H20N2O2.ClH/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21;/h2-5,10,12,16,20,23H,6-9H2,1H3;1H/b11-2-;/t12-,16-,19?;/m0./s1
InChIKeyMSYCTAZYGZJIIZ-NSKHBYARSA-N
MW344.84 g/mol
LogP-1.85
Rot. Bonds1

About (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

(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 (PubChem CID 44654932) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44654932
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name(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
SMILESC/C=C1/C[NH+]2CCC34C(=C(C=O)[C@H]1C[C@H]23)Nc1c(O)cccc14.[Cl-]
InChIInChI=1S/C19H20N2O2.ClH/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21;/h2-5,10,12,16,20,23H,6-9H2,1H3;1H/b11-2-;/t12-,16-,19?;/m0./s1
InChIKeyMSYCTAZYGZJIIZ-NSKHBYARSA-N
XLogP-1.85
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/C[NH+]2CCC34C(=C(C=O)[C@H]1C[C@H]23)Nc1c(O)cccc14.[Cl-].
What is the InChIKey of (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?
The InChIKey is MSYCTAZYGZJIIZ-NSKHBYARSA-N. The full InChI is InChI=1S/C19H20N2O2.ClH/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21;/h2-5,10,12,16,20,23H,6-9H2,1H3;1H/b11-2-;/t12-,16-,19?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 344.84 g/mol, XLogP of -1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44654932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).