[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane

C34H44GeNS+ — CID 164722440

IUPAC[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane
SMILES[2H]c1cc2cc([Ge](C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)S3
InChIInChI=1S/C34H44GeNS/c1-21-26-16-22(19-33(2,3)4)12-13-25(26)27(20-34(5,6)7)32-29(21)31-30-23(14-15-36(31)11)17-24(35(8,9)10)18-28(30)37-32/h12-18H,19-20H2,1-11H3/q+1/i15D
InChIKeyYIMQWDZEQMRUFZ-RWFJLFJASA-N
MW572.42 g/mol
LogP8.98
Rot. Bonds3

About [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane

[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane (PubChem CID 164722440) has the molecular formula C34H44GeNS+ and a molecular weight of 572.42 g/mol. Its IUPAC name is [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane.

Molecular Properties

Compound Name[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane
PubChem CID164722440
Molecular FormulaC34H44GeNS+
Molecular Weight572.42 g/mol
Exact Mass573.25
IUPAC Name[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane
SMILES[2H]c1cc2cc([Ge](C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)S3
InChIInChI=1S/C34H44GeNS/c1-21-26-16-22(19-33(2,3)4)12-13-25(26)27(20-34(5,6)7)32-29(21)31-30-23(14-15-36(31)11)17-24(35(8,9)10)18-28(30)37-32/h12-18H,19-20H2,1-11H3/q+1/i15D
InChIKeyYIMQWDZEQMRUFZ-RWFJLFJASA-N
XLogP8.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane with MolForge

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Related Compounds

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
22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-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 168732551
6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-12-thia-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 168733523
6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
CID 170655257
6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-12-thia-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 168733335
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
18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-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 168732993
10-(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-18-phenyl-12-thia-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 168732964
13,20-bis(2,2-dimethylpropyl)-3,27-dimethyl-11-oxa-15-thia-27-azoniaheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,16(28),17,19,21,23,25-tridecaene
CID 168732957
17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
CID 168732762
[10-(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-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-dodecaen-17-yl]-trimethylsilane
CID 168732214
10,16-bis(2,2-dimethylpropyl)-3,19,24-trimethyl-12-thia-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 168733296

Frequently Asked Questions

What is the IUPAC name of [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane?
The IUPAC name of [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane (CID 164722440) is [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane.
What is the SMILES notation for [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane?
The canonical SMILES for [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane is [2H]c1cc2cc([Ge](C)(C)C)cc3c2c([n+]1C)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)S3.
What is the InChIKey of [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane?
The InChIKey is YIMQWDZEQMRUFZ-RWFJLFJASA-N. The full InChI is InChI=1S/C34H44GeNS/c1-21-26-16-22(19-33(2,3)4)12-13-25(26)27(20-34(5,6)7)32-29(21)31-30-23(14-15-36(31)11)17-24(35(8,9)10)18-28(30)37-32/h12-18H,19-20H2,1-11H3/q+1/i15D.
What are the key properties of [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane?
[19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane has a molecular weight of 572.42 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [19-deuterio-6,10-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-thia-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-decaen-15-yl]-trimethylgermane is sourced from PubChem (CID 164722440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).