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

C27H25N2O+ — CID 166054754

IUPAC2,2-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
SMILESCc1cc2cccc3c2c(c1C)-c1c(cc2ccc(CC(C)(C)C#N)cc2[n+]1C)O3
InChIInChI=1S/C27H25N2O/c1-16-11-20-7-6-8-22-25(20)24(17(16)2)26-23(30-22)13-19-10-9-18(12-21(19)29(26)5)14-27(3,4)15-28/h6-13H,14H2,1-5H3/q+1
InChIKeyYLEYZWZVWNHJKE-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.30
Rot. Bonds2

About 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

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 (PubChem CID 166054754) has the molecular formula C27H25N2O+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID166054754
Molecular FormulaC27H25N2O+
Molecular Weight393.51 g/mol
Exact Mass393.20
IUPAC Name2,2-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
SMILESCc1cc2cccc3c2c(c1C)-c1c(cc2ccc(CC(C)(C)C#N)cc2[n+]1C)O3
InChIInChI=1S/C27H25N2O/c1-16-11-20-7-6-8-22-25(20)24(17(16)2)26-23(30-22)13-19-10-9-18(12-21(19)29(26)5)14-27(3,4)15-28/h6-13H,14H2,1-5H3/q+1
InChIKeyYLEYZWZVWNHJKE-UHFFFAOYSA-N
XLogP6.30
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cccc3c2c(c1C)-c1c(cc2ccc(CC(C)(C)C#N)cc2[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is YLEYZWZVWNHJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O/c1-16-11-20-7-6-8-22-25(20)24(17(16)2)26-23(30-22)13-19-10-9-18(12-21(19)29(26)5)14-27(3,4)15-28/h6-13H,14H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 393.51 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166054754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).