ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate

C28H22NO2+ — CID 7315371

IUPACethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3c3ccccc3c2cc2[n+]1CCc1ccccc1-2
InChIInChI=1S/C28H22NO2/c1-2-31-28(30)27-26-23-14-8-7-12-21(23)20-11-5-6-13-22(20)24(26)17-25-19-10-4-3-9-18(19)15-16-29(25)27/h3-14,17H,2,15-16H2,1H3/q+1
InChIKeyDIVJVPWHSSAIPN-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.83
Rot. Bonds2

About ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate

ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate (PubChem CID 7315371) has the molecular formula C28H22NO2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate.

Molecular Properties

Compound Nameethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate
PubChem CID7315371
Molecular FormulaC28H22NO2+
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Nameethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate
SMILESCCOC(=O)c1c2c3ccccc3c3ccccc3c2cc2[n+]1CCc1ccccc1-2
InChIInChI=1S/C28H22NO2/c1-2-31-28(30)27-26-23-14-8-7-12-21(23)20-11-5-6-13-22(20)24(26)17-25-19-10-4-3-9-18(19)15-16-29(25)27/h3-14,17H,2,15-16H2,1H3/q+1
InChIKeyDIVJVPWHSSAIPN-UHFFFAOYSA-N
XLogP5.83
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate?
The IUPAC name of ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate (CID 7315371) is ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate.
What is the SMILES notation for ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate?
The canonical SMILES for ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate is CCOC(=O)c1c2c3ccccc3c3ccccc3c2cc2[n+]1CCc1ccccc1-2.
What is the InChIKey of ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate?
The InChIKey is DIVJVPWHSSAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO2/c1-2-31-28(30)27-26-23-14-8-7-12-21(23)20-11-5-6-13-22(20)24(26)17-25-19-10-4-3-9-18(19)15-16-29(25)27/h3-14,17H,2,15-16H2,1H3/q+1.
What are the key properties of ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate?
ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 25-azoniahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21-dodecaene-26-carboxylate is sourced from PubChem (CID 7315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).