ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate

C38H50N3O5+ — CID 102582487

IUPACethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate
SMILESCCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCCC(=O)OCC)C(C)(C)C=C2C
InChIInChI=1S/C38H50N3O5/c1-9-44-35(42)15-11-13-17-40-31-21-33-29(19-27(31)25(3)23-37(40,5)6)39-30-20-28-26(4)24-38(7,8)41(32(28)22-34(30)46-33)18-14-12-16-36(43)45-10-2/h19-24H,9-18H2,1-8H3/q+1
InChIKeyOOIVKLOYHKEMMU-UHFFFAOYSA-N
MW628.83 g/mol
LogP6.90
Rot. Bonds12

About ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate

ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate (PubChem CID 102582487) has the molecular formula C38H50N3O5+ and a molecular weight of 628.83 g/mol. Its IUPAC name is ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate
PubChem CID102582487
Molecular FormulaC38H50N3O5+
Molecular Weight628.83 g/mol
Exact Mass628.37
IUPAC Nameethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate
SMILESCCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCCC(=O)OCC)C(C)(C)C=C2C
InChIInChI=1S/C38H50N3O5/c1-9-44-35(42)15-11-13-17-40-31-21-33-29(19-27(31)25(3)23-37(40,5)6)39-30-20-28-26(4)24-38(7,8)41(32(28)22-34(30)46-33)18-14-12-16-36(43)45-10-2/h19-24H,9-18H2,1-8H3/q+1
InChIKeyOOIVKLOYHKEMMU-UHFFFAOYSA-N
XLogP6.90
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate?
The IUPAC name of ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate (CID 102582487) is ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate.
What is the SMILES notation for ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate?
The canonical SMILES for ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate is CCOC(=O)CCCCN1c2cc3c(cc2C(C)=CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCCC(=O)OCC)C(C)(C)C=C2C.
What is the InChIKey of ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate?
The InChIKey is OOIVKLOYHKEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N3O5/c1-9-44-35(42)15-11-13-17-40-31-21-33-29(19-27(31)25(3)23-37(40,5)6)39-30-20-28-26(4)24-38(7,8)41(32(28)22-34(30)46-33)18-14-12-16-36(43)45-10-2/h19-24H,9-18H2,1-8H3/q+1.
What are the key properties of ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate?
ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate has a molecular weight of 628.83 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[20-(5-ethoxy-5-oxopentyl)-7,7,9,17,19,19-hexamethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-6-yl]pentanoate is sourced from PubChem (CID 102582487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).