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

C31H33N2O+ — CID 164722468

IUPAC15-(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
SMILESCc1c2c(c(C(C)(C)C)c3ccccc13)Oc1cc(C3CC4CCC3C4)cc3nc[n+](C)c-2c13
InChIInChI=1S/C31H33N2O/c1-17-21-8-6-7-9-22(21)28(31(2,3)4)30-26(17)29-27-24(32-16-33(29)5)14-20(15-25(27)34-30)23-13-18-10-11-19(23)12-18/h6-9,14-16,18-19,23H,10-13H2,1-5H3/q+1
InChIKeyWBRNOJGTSJWVOC-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.49
Rot. Bonds1

About 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

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 (PubChem CID 164722468) has the molecular formula C31H33N2O+ and a molecular weight of 449.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID164722468
Molecular FormulaC31H33N2O+
Molecular Weight449.62 g/mol
Exact Mass449.26
IUPAC Name15-(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
SMILESCc1c2c(c(C(C)(C)C)c3ccccc13)Oc1cc(C3CC4CCC3C4)cc3nc[n+](C)c-2c13
InChIInChI=1S/C31H33N2O/c1-17-21-8-6-7-9-22(21)28(31(2,3)4)30-26(17)29-27-24(32-16-33(29)5)14-20(15-25(27)34-30)23-13-18-10-11-19(23)12-18/h6-9,14-16,18-19,23H,10-13H2,1-5H3/q+1
InChIKeyWBRNOJGTSJWVOC-UHFFFAOYSA-N
XLogP7.49
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

16-(2-bicyclo[2.2.1]heptanyl)-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 164723376
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
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
14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722948
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
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
10-tert-butyl-17-cyclohexyl-3,24-dimethyl-12-oxa-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 168732487
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
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-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168732982
10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732537
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(C(C)(C)C)c3ccccc13)Oc1cc(C3CC4CCC3C4)cc3nc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is WBRNOJGTSJWVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O/c1-17-21-8-6-7-9-22(21)28(31(2,3)4)30-26(17)29-27-24(32-16-33(29)5)14-20(15-25(27)34-30)23-13-18-10-11-19(23)12-18/h6-9,14-16,18-19,23H,10-13H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 449.62 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).