11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

C22H22N3O+ — CID 3035881

IUPAC11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
SMILESCc1c2c[n+](C)ccc2cc2c1c1c3nc(C(C)C)oc3ccc1n2C
InChIInChI=1S/C22H22N3O/c1-12(2)22-23-21-18(26-22)7-6-16-20(21)19-13(3)15-11-24(4)9-8-14(15)10-17(19)25(16)5/h6-12H,1-5H3/q+1
InChIKeyVCRAZSIGEHCCTE-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.88
Rot. Bonds1

About 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene

11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (PubChem CID 3035881) has the molecular formula C22H22N3O+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
PubChem CID3035881
Molecular FormulaC22H22N3O+
Molecular Weight344.44 g/mol
Exact Mass344.18
IUPAC Name11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
SMILESCc1c2c[n+](C)ccc2cc2c1c1c3nc(C(C)C)oc3ccc1n2C
InChIInChI=1S/C22H22N3O/c1-12(2)22-23-21-18(26-22)7-6-16-20(21)19-13(3)15-11-24(4)9-8-14(15)10-17(19)25(16)5/h6-12H,1-5H3/q+1
InChIKeyVCRAZSIGEHCCTE-UHFFFAOYSA-N
XLogP4.88
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The IUPAC name of 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene (CID 3035881) is 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene.
What is the SMILES notation for 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The canonical SMILES for 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is Cc1c2c[n+](C)ccc2cc2c1c1c3nc(C(C)C)oc3ccc1n2C.
What is the InChIKey of 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
The InChIKey is VCRAZSIGEHCCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O/c1-12(2)22-23-21-18(26-22)7-6-16-20(21)19-13(3)15-11-24(4)9-8-14(15)10-17(19)25(16)5/h6-12H,1-5H3/q+1.
What are the key properties of 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene?
11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene has a molecular weight of 344.44 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17,20-trimethyl-5-propan-2-yl-6-oxa-4,11-diaza-17-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene is sourced from PubChem (CID 3035881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).