ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate

C30H38N3O3+ — CID 102582488

IUPACethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate
SMILESCCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CC)CCC2
InChIInChI=1S/C30H38N3O3/c1-6-32-13-10-11-21-15-23-27(17-25(21)32)36-28-18-26-22(16-24(28)31-23)20(3)19-30(4,5)33(26)14-9-8-12-29(34)35-7-2/h15-19H,6-14H2,1-5H3/q+1
InChIKeyFGUUHMDAVPAJNI-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.94
Rot. Bonds7

About ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate

ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate (PubChem CID 102582488) has the molecular formula C30H38N3O3+ and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate
PubChem CID102582488
Molecular FormulaC30H38N3O3+
Molecular Weight488.65 g/mol
Exact Mass488.29
IUPAC Nameethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate
SMILESCCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CC)CCC2
InChIInChI=1S/C30H38N3O3/c1-6-32-13-10-11-21-15-23-27(17-25(21)32)36-28-18-26-22(16-24(28)31-23)20(3)19-30(4,5)33(26)14-9-8-12-29(34)35-7-2/h15-19H,6-14H2,1-5H3/q+1
InChIKeyFGUUHMDAVPAJNI-UHFFFAOYSA-N
XLogP4.94
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate?
The IUPAC name of ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate (CID 102582488) is ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate.
What is the SMILES notation for ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate?
The canonical SMILES for ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate is CCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CC)CCC2.
What is the InChIKey of ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate?
The InChIKey is FGUUHMDAVPAJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O3/c1-6-32-13-10-11-21-15-23-27(17-25(21)32)36-28-18-26-22(16-24(28)31-23)20(3)19-30(4,5)33(26)14-9-8-12-29(34)35-7-2/h15-19H,6-14H2,1-5H3/q+1.
What are the key properties of ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate?
ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate has a molecular weight of 488.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(20-ethyl-7,7,9-trimethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,20-octaen-6-yl)pentanoate is sourced from PubChem (CID 102582488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).