8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C29H32NO+ — CID 166054062

IUPAC8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2c(C(C)(C)C)cccc2[n+]1C)O3
InChIInChI=1S/C29H32NO/c1-16(2)19-13-20-12-17(3)18(4)26-27(20)24(14-19)31-25-15-21-22(29(5,6)7)10-9-11-23(21)30(8)28(25)26/h9-16H,1-8H3/q+1
InChIKeyBFGWQAVGMKAUND-UHFFFAOYSA-N
MW410.58 g/mol
LogP7.63
Rot. Bonds1

About 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 166054062) has the molecular formula C29H32NO+ and a molecular weight of 410.58 g/mol. Its IUPAC name is 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID166054062
Molecular FormulaC29H32NO+
Molecular Weight410.58 g/mol
Exact Mass410.25
IUPAC Name8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2c(C(C)(C)C)cccc2[n+]1C)O3
InChIInChI=1S/C29H32NO/c1-16(2)19-13-20-12-17(3)18(4)26-27(20)24(14-19)31-25-15-21-22(29(5,6)7)10-9-11-23(21)30(8)28(25)26/h9-16H,1-8H3/q+1
InChIKeyBFGWQAVGMKAUND-UHFFFAOYSA-N
XLogP7.63
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-(2,2-dimethylpropyl)-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166053340
3,19,20-trimethyl-15-propan-2-yl-7-(trifluoromethyl)-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
CID 166054144
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-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 166054295
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
3,15,19,20-tetramethyl-8-(2-methylpropyl)-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 166054159
8-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-15-(2,2-dimethylpropyl)-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 166053639
15-(2,2-dimethylpropyl)-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 166053359
3,15,16-trimethyl-5-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054690
8-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-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 166053274
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-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 166053972
7-tert-butyl-3,15,19,20-tetramethyl-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-decaene
CID 166053273
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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 166054062) is 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1cc2cc(C(C)C)cc3c2c(c1C)-c1c(cc2c(C(C)(C)C)cccc2[n+]1C)O3.
What is the InChIKey of 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is BFGWQAVGMKAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO/c1-16(2)19-13-20-12-17(3)18(4)26-27(20)24(14-19)31-25-15-21-22(29(5,6)7)10-9-11-23(21)30(8)28(25)26/h9-16H,1-8H3/q+1.
What are the key properties of 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 410.58 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 166054062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).