3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile

C22H16N3O+ — CID 166054163

IUPAC3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile
SMILESCc1cc2cccc3c2c(c1C)-c1c(nc2cc(C#N)ccc2[n+]1C)O3
InChIInChI=1S/C22H16N3O/c1-12-9-15-5-4-6-18-20(15)19(13(12)2)21-22(26-18)24-16-10-14(11-23)7-8-17(16)25(21)3/h4-10H,1-3H3/q+1
InChIKeyVTNBTSGZVJZJDB-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.47
Rot. Bonds

About 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile

3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile (PubChem CID 166054163) has the molecular formula C22H16N3O+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile.

Molecular Properties

Compound Name3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile
PubChem CID166054163
Molecular FormulaC22H16N3O+
Molecular Weight338.39 g/mol
Exact Mass338.13
IUPAC Name3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile
SMILESCc1cc2cccc3c2c(c1C)-c1c(nc2cc(C#N)ccc2[n+]1C)O3
InChIInChI=1S/C22H16N3O/c1-12-9-15-5-4-6-18-20(15)19(13(12)2)21-22(26-18)24-16-10-14(11-23)7-8-17(16)25(21)3/h4-10H,1-3H3/q+1
InChIKeyVTNBTSGZVJZJDB-UHFFFAOYSA-N
XLogP4.47
TPSA49.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile with MolForge

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Related Compounds

7-fluoro-3,20-dimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053652
(3,20-dimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaen-7-yl)-dimethyl-phenylsilane
CID 166053769
7-(2,2-dimethylpropyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053304
3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-7-carbonitrile
CID 166054021
2,2-dimethyl-3-(3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054754
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-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 166053580
15-(2,2-dimethylpropyl)-3,8,19,20-tetramethyl-12-oxa-10-aza-3-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 166053917
3,19,20-trimethyl-8,15-bis(2-methylpropyl)-12-oxa-10-aza-3-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 166054302
10-isocyano-3,19,20-trimethyl-12-oxa-3-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 166053897
3,19,20-trimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-3-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 166054635
8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-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 166054289
8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-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 166053553

Frequently Asked Questions

What is the IUPAC name of 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile?
The IUPAC name of 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile (CID 166054163) is 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile.
What is the SMILES notation for 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile?
The canonical SMILES for 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile is Cc1cc2cccc3c2c(c1C)-c1c(nc2cc(C#N)ccc2[n+]1C)O3.
What is the InChIKey of 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile?
The InChIKey is VTNBTSGZVJZJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N3O/c1-12-9-15-5-4-6-18-20(15)19(13(12)2)21-22(26-18)24-16-10-14(11-23)7-8-17(16)25(21)3/h4-10H,1-3H3/q+1.
What are the key properties of 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile?
3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19,20-trimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene-7-carbonitrile is sourced from PubChem (CID 166054163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).