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

C24H31ClN2O — CID 138319513

IUPAC(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
SMILESC/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.[Cl-]
InChIInChI=1S/C24H30N2O.ClH/c1-3-5-8-12-26-13-11-24-20-9-6-7-10-21(20)25-23(24)19(16-27)18(14-22(24)26)17(4-2)15-26;/h4,6-7,9-10,16,18,22H,3,5,8,11-15H2,1-2H3;1H/b17-4-;/t18-,22-,24?,26?;/m0./s1
InChIKeyLGSDPLRXQQBRFV-STVUVJONSA-N
MW398.98 g/mol
LogP1.57
Rot. Bonds5

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

(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride (PubChem CID 138319513) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride.

Molecular Properties

Compound Name(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
PubChem CID138319513
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC Name(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
SMILESC/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.[Cl-]
InChIInChI=1S/C24H30N2O.ClH/c1-3-5-8-12-26-13-11-24-20-9-6-7-10-21(20)25-23(24)19(16-27)18(14-22(24)26)17(4-2)15-26;/h4,6-7,9-10,16,18,22H,3,5,8,11-15H2,1-2H3;1H/b17-4-;/t18-,22-,24?,26?;/m0./s1
InChIKeyLGSDPLRXQQBRFV-STVUVJONSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride with MolForge

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(1S,11S,12Z,14R,17R)-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 6604366
(1R,11S,12E,14R,17R)-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 16760016
methyl (1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 15558572
Einecs 261-764-0
CID 44559404

Frequently Asked Questions

What is the IUPAC name of (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride?
The IUPAC name of (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride (CID 138319513) is (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride.
What is the SMILES notation for (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride?
The canonical SMILES for (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride is C/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.[Cl-].
What is the InChIKey of (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride?
The InChIKey is LGSDPLRXQQBRFV-STVUVJONSA-N. The full InChI is InChI=1S/C24H30N2O.ClH/c1-3-5-8-12-26-13-11-24-20-9-6-7-10-21(20)25-23(24)19(16-27)18(14-22(24)26)17(4-2)15-26;/h4,6-7,9-10,16,18,22H,3,5,8,11-15H2,1-2H3;1H/b17-4-;/t18-,22-,24?,26?;/m0./s1.
What are the key properties of (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride?
(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride has a molecular weight of 398.98 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride is sourced from PubChem (CID 138319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).