[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

C33H36NSSi+ — CID 168732214

IUPAC[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
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Sc1cc3cc([Si](C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H36NSSi/c1-20-23-11-9-10-12-25(23)27(19-33(2,3)4)32-29(20)31-30-26(15-16-34(31)5)24-14-13-22(36(6,7)8)17-21(24)18-28(30)35-32/h9-18H,19H2,1-8H3/q+1
InChIKeyQSQSQEMIBKJLGV-UHFFFAOYSA-N
MW506.81 g/mol
LogP8.54
Rot. Bonds2

About [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

[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 (PubChem CID 168732214) has the molecular formula C33H36NSSi+ and a molecular weight of 506.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168732214
Molecular FormulaC33H36NSSi+
Molecular Weight506.81 g/mol
Exact Mass506.23
IUPAC Name[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
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Sc1cc3cc([Si](C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C33H36NSSi/c1-20-23-11-9-10-12-25(23)27(19-33(2,3)4)32-29(20)31-30-26(15-16-34(31)5)24-14-13-22(36(6,7)8)17-21(24)18-28(30)35-32/h9-18H,19H2,1-8H3/q+1
InChIKeyQSQSQEMIBKJLGV-UHFFFAOYSA-N
XLogP8.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-16-yl]-trimethylsilane
CID 168732675
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
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
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-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-dodecaen-18-yl]-trimethylsilane
CID 168732915
10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-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 168732966
16-(2,2-dimethylpropyl)-3,10,24-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 168733652
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
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
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
(3,24-dimethyl-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-dodecaen-17-yl)-trimethylsilane
CID 168732482
(3,24-dimethyl-10-propan-2-yl-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)-trimethylgermane
CID 168732666

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Sc1cc3cc([Si](C)(C)C)ccc3c3cc[n+](C)c-2c13.
What is the InChIKey of [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?
The InChIKey is QSQSQEMIBKJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36NSSi/c1-20-23-11-9-10-12-25(23)27(19-33(2,3)4)32-29(20)31-30-26(15-16-34(31)5)24-14-13-22(36(6,7)8)17-21(24)18-28(30)35-32/h9-18H,19H2,1-8H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 506.81 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).