10,15-bis(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

C32H38NO+ — CID 166053129

IUPAC10,15-bis(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
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c(CC(C)(C)C)c2ccccc2[n+]1C)O3
InChIInChI=1S/C32H38NO/c1-19-14-22-15-21(17-31(3,4)5)16-26-28(22)27(20(19)2)29-30(34-26)24(18-32(6,7)8)23-12-10-11-13-25(23)33(29)9/h10-16H,17-18H2,1-9H3/q+1
InChIKeyUWDZDFUOLOTEGV-UHFFFAOYSA-N
MW452.66 g/mol
LogP8.38
Rot. Bonds2

About 10,15-bis(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

10,15-bis(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 (PubChem CID 166053129) has the molecular formula C32H38NO+ and a molecular weight of 452.66 g/mol. Its IUPAC name is 10,15-bis(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.

Molecular Properties

Compound Name10,15-bis(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
PubChem CID166053129
Molecular FormulaC32H38NO+
Molecular Weight452.66 g/mol
Exact Mass452.29
IUPAC Name10,15-bis(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
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c(CC(C)(C)C)c2ccccc2[n+]1C)O3
InChIInChI=1S/C32H38NO/c1-19-14-22-15-21(17-31(3,4)5)16-26-28(22)27(20(19)2)29-30(34-26)24(18-32(6,7)8)23-12-10-11-13-25(23)33(29)9/h10-16H,17-18H2,1-9H3/q+1
InChIKeyUWDZDFUOLOTEGV-UHFFFAOYSA-N
XLogP8.38
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 58.38
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'}

Analyze 10,15-bis(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 with MolForge

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Related Compounds

10-(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 166053584
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-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
14-(2,2-dimethylpropyl)-3,18,19-trimethyl-9-(2-methylpropyl)-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166054033
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
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
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
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
14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053843
6-tert-butyl-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054162
8-tert-butyl-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053921
8-(4,4-diethylcyclohexyl)-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 166053947

Frequently Asked Questions

What is the IUPAC name of 10,15-bis(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?
The IUPAC name of 10,15-bis(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 166053129) is 10,15-bis(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.
What is the SMILES notation for 10,15-bis(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?
The canonical SMILES for 10,15-bis(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 is Cc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c(CC(C)(C)C)c2ccccc2[n+]1C)O3.
What is the InChIKey of 10,15-bis(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?
The InChIKey is UWDZDFUOLOTEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO/c1-19-14-22-15-21(17-31(3,4)5)16-26-28(22)27(20(19)2)29-30(34-26)24(18-32(6,7)8)23-12-10-11-13-25(23)33(29)9/h10-16H,17-18H2,1-9H3/q+1.
What are the key properties of 10,15-bis(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?
10,15-bis(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 has a molecular weight of 452.66 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15-bis(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 is sourced from PubChem (CID 166053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).