(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

C21H25N2O2+ — CID 6589813

IUPAC(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
SMILESC/C=C1\C[N@+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C21H24N2O2/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25)/p+1/b13-3+/t14-,18-,21+,23-/m0/s1
InChIKeyATENPHFDKOJCEO-ZJKLMNILSA-O
MW337.44 g/mol
LogP3.10
Rot. Bonds2

About (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

(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 (PubChem CID 6589813) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6589813
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name(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
SMILESC/C=C1\C[N@+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C21H24N2O2/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25)/p+1/b13-3+/t14-,18-,21+,23-/m0/s1
InChIKeyATENPHFDKOJCEO-ZJKLMNILSA-O
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.10
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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,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
(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,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
(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,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
(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
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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1\C[N@+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.
What is the InChIKey of (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?
The InChIKey is ATENPHFDKOJCEO-ZJKLMNILSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25)/p+1/b13-3+/t14-,18-,21+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6589813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).