(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

C24H31N2O+ — CID 6140901

IUPAC(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
SMILESC/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)C1CC32)Nc1ccccc14
InChIInChI=1S/C24H30N2O/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/p+1/b17-4-
InChIKeyXQRRSKKQLILQOC-INGKJJEOSA-O
MW363.53 g/mol
LogP4.56
Rot. Bonds5

About (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

(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 (PubChem CID 6140901) has the molecular formula C24H31N2O+ and a molecular weight of 363.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6140901
Molecular FormulaC24H31N2O+
Molecular Weight363.53 g/mol
Exact Mass363.24
IUPAC Name(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
SMILESC/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)C1CC32)Nc1ccccc14
InChIInChI=1S/C24H30N2O/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/p+1/b17-4-
InChIKeyXQRRSKKQLILQOC-INGKJJEOSA-O
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.56
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'}

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Related Compounds

(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
(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,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
(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
(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/C[N+]2(CCCCC)CCC34C(=C(C=O)C1CC32)Nc1ccccc14.
What is the InChIKey of (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?
The InChIKey is XQRRSKKQLILQOC-INGKJJEOSA-O. The full InChI is InChI=1S/C24H30N2O/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/p+1/b17-4-.
What are the key properties of (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?
(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 has a molecular weight of 363.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6140901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).