(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

C21H25IN2O2 — CID 131665188

IUPAC(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
SMILESC/C=C1\C[N+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c([O-])cccc14.I
InChIInChI=1S/C21H24N2O2.HI/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);1H/b13-3+;/t14-,18-,21+,23?;/m0./s1
InChIKeyDWSMYYYPZHBSDY-GEXHJKCRSA-N
MW464.35 g/mol
LogP3.08
Rot. Bonds2

About (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

(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 (PubChem CID 131665188) has the molecular formula C21H25IN2O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131665188
Molecular FormulaC21H25IN2O2
Molecular Weight464.35 g/mol
Exact Mass464.10
IUPAC Name(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
SMILESC/C=C1\C[N+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c([O-])cccc14.I
InChIInChI=1S/C21H24N2O2.HI/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);1H/b13-3+;/t14-,18-,21+,23?;/m0./s1
InChIKeyDWSMYYYPZHBSDY-GEXHJKCRSA-N
XLogP3.08
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1\C[N+]2(CC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c([O-])cccc14.I.
What is the InChIKey of (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?
The InChIKey is DWSMYYYPZHBSDY-GEXHJKCRSA-N. The full InChI is InChI=1S/C21H24N2O2.HI/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);1H/b13-3+;/t14-,18-,21+,23?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 464.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).