(1S,11R,12Z,17R)-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

C23H29N2O+ — CID 11862213

IUPAC(1S,11R,12Z,17R)-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
SMILESC/C=C1\C[N+]2(CCCC)CC[C@@]34C(=C(C=O)[C@@H]1C[C@H]32)Nc1ccccc14
InChIInChI=1S/C23H28N2O/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/p+1/b16-4+/t17-,21-,23+,25?/m1/s1
InChIKeyLQDGJFHWZHMWLV-WYLNSXEISA-O
MW349.50 g/mol
LogP4.17
Rot. Bonds4

About (1S,11R,12Z,17R)-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

(1S,11R,12Z,17R)-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 (PubChem CID 11862213) has the molecular formula C23H29N2O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,11R,12Z,17R)-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.

Molecular Properties

Compound Name(1S,11R,12Z,17R)-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
PubChem CID11862213
Molecular FormulaC23H29N2O+
Molecular Weight349.50 g/mol
Exact Mass349.23
IUPAC Name(1S,11R,12Z,17R)-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
SMILESC/C=C1\C[N+]2(CCCC)CC[C@@]34C(=C(C=O)[C@@H]1C[C@H]32)Nc1ccccc14
InChIInChI=1S/C23H28N2O/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/p+1/b16-4+/t17-,21-,23+,25?/m1/s1
InChIKeyLQDGJFHWZHMWLV-WYLNSXEISA-O
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,11R,12Z,17R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,11S,12E,14S,17R)-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
CID 124837803
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
CID 3148092
(1S,11S,12Z,14S,17R)-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
CID 124775835
(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
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 44656002
(12E)-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
CID 6140901
(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
(1S,11S,12Z,14S,17S)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 129445423
(1S,11S,12Z,14S,17R)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 124919139
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12Z,17R)-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?
The IUPAC name of (1S,11R,12Z,17R)-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 (CID 11862213) is (1S,11R,12Z,17R)-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.
What is the SMILES notation for (1S,11R,12Z,17R)-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?
The canonical SMILES for (1S,11R,12Z,17R)-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 is C/C=C1\C[N+]2(CCCC)CC[C@@]34C(=C(C=O)[C@@H]1C[C@H]32)Nc1ccccc14.
What is the InChIKey of (1S,11R,12Z,17R)-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?
The InChIKey is LQDGJFHWZHMWLV-WYLNSXEISA-O. The full InChI is InChI=1S/C23H28N2O/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/p+1/b16-4+/t17-,21-,23+,25?/m1/s1.
What are the key properties of (1S,11R,12Z,17R)-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?
(1S,11R,12Z,17R)-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 has a molecular weight of 349.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12Z,17R)-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 is sourced from PubChem (CID 11862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).