19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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

C32H38NO+ — CID 164722533

IUPAC19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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
SMILES[2H]c1cc2cc(CC(C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(C)cc2c1C)O3
InChIInChI=1S/C32H38NO/c1-19-10-11-23-24(14-19)20(2)27-29-28-22(12-13-33(29)9)15-21(17-31(3,4)5)16-26(28)34-30(27)25(23)18-32(6,7)8/h10-16H,17-18H2,1-9H3/q+1/i13D
InChIKeyVKCCOHSPFOJHBV-YSOHJTORSA-N
MW453.67 g/mol
LogP8.38
Rot. Bonds2

About 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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

19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 (PubChem CID 164722533) has the molecular formula C32H38NO+ and a molecular weight of 453.67 g/mol. Its IUPAC name is 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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.

Molecular Properties

Compound Name19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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
PubChem CID164722533
Molecular FormulaC32H38NO+
Molecular Weight453.67 g/mol
Exact Mass453.30
IUPAC Name19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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
SMILES[2H]c1cc2cc(CC(C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(C)cc2c1C)O3
InChIInChI=1S/C32H38NO/c1-19-10-11-23-24(14-19)20(2)27-29-28-22(12-13-33(29)9)15-21(17-31(3,4)5)16-26(28)34-30(27)25(23)18-32(6,7)8/h10-16H,17-18H2,1-9H3/q+1/i13D
InChIKeyVKCCOHSPFOJHBV-YSOHJTORSA-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 ≤ 500453.67
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 with MolForge

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Related Compounds

10,18-bis(2,2-dimethylpropyl)-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(25),14,16,18,20,22-dodecaene
CID 168733767
10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168732776
6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-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 164723037
18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-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 166496801
6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-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(25),14,16,18,20,22-dodecaene
CID 168733676
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
15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-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 164722233
6,10-bis(2,2-dimethylpropyl)-3,19,24-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 168732978
10-(2,2-dimethylpropyl)-18-fluoro-3,7,24-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(25),14,16,18,20,22-dodecaene
CID 168731992
17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168733370
8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-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 164722601
19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-20-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 166496790

Frequently Asked Questions

What is the IUPAC name of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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?
The IUPAC name of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 164722533) is 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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.
What is the SMILES notation for 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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?
The canonical SMILES for 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 is [2H]c1cc2cc(CC(C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(C)cc2c1C)O3.
What is the InChIKey of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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?
The InChIKey is VKCCOHSPFOJHBV-YSOHJTORSA-N. The full InChI is InChI=1S/C32H38NO/c1-19-10-11-23-24(14-19)20(2)27-29-28-22(12-13-33(29)9)15-21(17-31(3,4)5)16-26(28)34-30(27)25(23)18-32(6,7)8/h10-16H,17-18H2,1-9H3/q+1/i13D.
What are the key properties of 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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?
19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 has a molecular weight of 453.67 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 19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-20-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 is sourced from PubChem (CID 164722533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).