6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene

C27H22F5N2O+ — CID 154718034

IUPAC6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(F)c(F)c(F)c(F)c1F)CC[N+]=2CC
InChIInChI=1S/C27H22F5N2O/c1-3-33-7-5-13-9-15-19(11-17(13)33)35-20-12-18-14(6-8-34(18)4-2)10-16(20)21(15)22-23(28)25(30)27(32)26(31)24(22)29/h9-12H,3-8H2,1-2H3/q+1
InChIKeyHBZHRIYOQDMQKS-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.18
Rot. Bonds3

About 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene

6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene (PubChem CID 154718034) has the molecular formula C27H22F5N2O+ and a molecular weight of 485.48 g/mol. Its IUPAC name is 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene.

Molecular Properties

Compound Name6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
PubChem CID154718034
Molecular FormulaC27H22F5N2O+
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(F)c(F)c(F)c(F)c1F)CC[N+]=2CC
InChIInChI=1S/C27H22F5N2O/c1-3-33-7-5-13-9-15-19(11-17(13)33)35-20-12-18-14(6-8-34(18)4-2)10-16(20)21(15)22-23(28)25(30)27(32)26(31)24(22)29/h9-12H,3-8H2,1-2H3/q+1
InChIKeyHBZHRIYOQDMQKS-UHFFFAOYSA-N
XLogP4.18
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The IUPAC name of 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene (CID 154718034) is 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene.
What is the SMILES notation for 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The canonical SMILES for 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene is CCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1c(F)c(F)c(F)c(F)c1F)CC[N+]=2CC.
What is the InChIKey of 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The InChIKey is HBZHRIYOQDMQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N2O/c1-3-33-7-5-13-9-15-19(11-17(13)33)35-20-12-18-14(6-8-34(18)4-2)10-16(20)21(15)22-23(28)25(30)27(32)26(31)24(22)29/h9-12H,3-8H2,1-2H3/q+1.
What are the key properties of 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene has a molecular weight of 485.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-diethyl-12-(2,3,4,5,6-pentafluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene is sourced from PubChem (CID 154718034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).