2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile

C23H18N3O+ — CID 164723066

IUPAC2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile
SMILESCc1c2c(c(C)c3ccccc13)-c1c3c(cc(CC#N)cc3nc[n+]1C)O2
InChIInChI=1S/C23H18N3O/c1-13-16-6-4-5-7-17(16)14(2)23-20(13)22-21-18(25-12-26(22)3)10-15(8-9-24)11-19(21)27-23/h4-7,10-12H,8H2,1-3H3/q+1
InChIKeyIEHRLUBKWHMVHS-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.67
Rot. Bonds1

About 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile

2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile (PubChem CID 164723066) has the molecular formula C23H18N3O+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile
PubChem CID164723066
Molecular FormulaC23H18N3O+
Molecular Weight352.42 g/mol
Exact Mass352.14
IUPAC Name2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile
SMILESCc1c2c(c(C)c3ccccc13)-c1c3c(cc(CC#N)cc3nc[n+]1C)O2
InChIInChI=1S/C23H18N3O/c1-13-16-6-4-5-7-17(16)14(2)23-20(13)22-21-18(25-12-26(22)3)10-15(8-9-24)11-19(21)27-23/h4-7,10-12H,8H2,1-3H3/q+1
InChIKeyIEHRLUBKWHMVHS-UHFFFAOYSA-N
XLogP4.67
TPSA49.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile with MolForge

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Related Compounds

3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722862
10,15-ditert-butyl-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722134
16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
CID 164723218
6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene
CID 164722163
10-(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054846
trimethyl-(3,8,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)silane
CID 164723250
15-(2-bicyclo[2.2.1]heptanyl)-10-tert-butyl-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722468
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733119
15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722942
10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166054513
3,14,19-trimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
CID 164722947

Frequently Asked Questions

What is the IUPAC name of 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile?
The IUPAC name of 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile (CID 164723066) is 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile.
What is the SMILES notation for 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile?
The canonical SMILES for 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc(CC#N)cc3nc[n+]1C)O2.
What is the InChIKey of 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile?
The InChIKey is IEHRLUBKWHMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3O/c1-13-16-6-4-5-7-17(16)14(2)23-20(13)22-21-18(25-12-26(22)3)10-15(8-9-24)11-19(21)27-23/h4-7,10-12H,8H2,1-3H3/q+1.
What are the key properties of 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile?
2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile has a molecular weight of 352.42 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile is sourced from PubChem (CID 164723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).