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

C26H23N2O+ — CID 166054021

About 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

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 (PubChem CID 166054021) has the molecular formula C26H23N2O+ and a molecular weight of 379.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166054021
• Molecular Formula: C26H23N2O+
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.18
• IUPAC Name: 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
• SMILES: Cc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2cc(C#N)ccc2[n+]1C)O3
• InChI: InChI=1S/C26H23N2O/c1-14(2)18-10-20-8-15(3)16(4)24-25(20)22(11-18)29-23-12-19-9-17(13-27)6-7-21(19)28(5)26(23)24/h6-12,14H,1-5H3/q+1
• InChIKey: WUHOPZIYBSUBQB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 36.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2cc(C#N)ccc2[n+]1C)O3.

What is the InChIKey of 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?

The InChIKey is WUHOPZIYBSUBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O/c1-14(2)18-10-20-8-15(3)16(4)24-25(20)22(11-18)29-23-12-19-9-17(13-27)6-7-21(19)28(5)26(23)24/h6-12,14H,1-5H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 379.48 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166054021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).