15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene

C25H27N2O+ — CID 123520264

IUPAC15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(CC)C(C)c2ccc3c(oc4ccccc43)c2-c2c(C)nc(C)c[n+]21
InChIInChI=1S/C25H27N2O/c1-6-25(7-2)16(4)18-12-13-20-19-10-8-9-11-21(19)28-24(20)22(18)23-17(5)26-15(3)14-27(23)25/h8-14,16H,6-7H2,1-5H3/q+1
InChIKeyOSIZMXOCZIEUNT-UHFFFAOYSA-N
MW371.50 g/mol
LogP6.18
Rot. Bonds2

About 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene

15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene (PubChem CID 123520264) has the molecular formula C25H27N2O+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene.

Molecular Properties

Compound Name15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene
PubChem CID123520264
Molecular FormulaC25H27N2O+
Molecular Weight371.50 g/mol
Exact Mass371.21
IUPAC Name15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(CC)C(C)c2ccc3c(oc4ccccc43)c2-c2c(C)nc(C)c[n+]21
InChIInChI=1S/C25H27N2O/c1-6-25(7-2)16(4)18-12-13-20-19-10-8-9-11-21(19)28-24(20)22(18)23-17(5)26-15(3)14-27(23)25/h8-14,16H,6-7H2,1-5H3/q+1
InChIKeyOSIZMXOCZIEUNT-UHFFFAOYSA-N
XLogP6.18
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene?
The IUPAC name of 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene (CID 123520264) is 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene.
What is the SMILES notation for 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene?
The canonical SMILES for 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene is CCC1(CC)C(C)c2ccc3c(oc4ccccc43)c2-c2c(C)nc(C)c[n+]21.
What is the InChIKey of 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene?
The InChIKey is OSIZMXOCZIEUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O/c1-6-25(7-2)16(4)18-12-13-20-19-10-8-9-11-21(19)28-24(20)22(18)23-17(5)26-15(3)14-27(23)25/h8-14,16H,6-7H2,1-5H3/q+1.
What are the key properties of 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene?
15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene has a molecular weight of 371.50 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-diethyl-14,18,20-trimethyl-3-oxa-19-aza-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16(21),17,19-nonaene is sourced from PubChem (CID 123520264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).