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

C40H40NS+ — CID 168732964

IUPAC10-(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
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4ccccc4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C40H40NS/c1-24(2)19-26-13-16-30-32(20-26)25(3)36-38-37-31(17-18-41(38)7)33-21-28(27-11-9-8-10-12-27)14-15-29(33)22-35(37)42-39(36)34(30)23-40(4,5)6/h8-18,20-22,24H,19,23H2,1-7H3/q+1
InChIKeyLWLWCFPHHLCDOF-UHFFFAOYSA-N
MW566.83 g/mol
LogP10.86
Rot. Bonds4

About 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

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 (PubChem CID 168732964) has the molecular formula C40H40NS+ and a molecular weight of 566.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID168732964
Molecular FormulaC40H40NS+
Molecular Weight566.83 g/mol
Exact Mass566.29
IUPAC Name10-(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
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4ccccc4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C40H40NS/c1-24(2)19-26-13-16-30-32(20-26)25(3)36-38-37-31(17-18-41(38)7)33-21-28(27-11-9-8-10-12-27)14-15-29(33)22-35(37)42-39(36)34(30)23-40(4,5)6/h8-18,20-22,24H,19,23H2,1-7H3/q+1
InChIKeyLWLWCFPHHLCDOF-UHFFFAOYSA-N
XLogP10.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-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 with MolForge

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Related Compounds

18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-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 168733453
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
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
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
18-tert-butyl-3,6,24-trimethyl-10-(2-methylpropyl)-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 168733200
6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-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 168732878
16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732771
10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-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 168733034
[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
6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-phenyl-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 168732698
3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-dodecaene
CID 168732671
10-(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-18-propan-2-yl-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 168733002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4ccccc4)cc3c3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is LWLWCFPHHLCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40NS/c1-24(2)19-26-13-16-30-32(20-26)25(3)36-38-37-31(17-18-41(38)7)33-21-28(27-11-9-8-10-12-27)14-15-29(33)22-35(37)42-39(36)34(30)23-40(4,5)6/h8-18,20-22,24H,19,23H2,1-7H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 566.83 g/mol, XLogP of 10.86, 4 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-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 is sourced from PubChem (CID 168732964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).