24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene

C33H24NS+ — CID 168811563

IUPAC24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
SMILESCc1ccccc1-c1c2sc3c(c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C33H24NS/c1-21-11-3-4-12-22(21)31-33-29(19-20-34(31)2)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)35-33/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27-,32-28+
InChIKeyHJCCMFJIAIPPBX-XDWFKAKNSA-N
MW466.63 g/mol
LogP8.68
Rot. Bonds1

About 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene

24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene (PubChem CID 168811563) has the molecular formula C33H24NS+ and a molecular weight of 466.63 g/mol. Its IUPAC name is 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene.

Molecular Properties

Compound Name24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
PubChem CID168811563
Molecular FormulaC33H24NS+
Molecular Weight466.63 g/mol
Exact Mass466.16
IUPAC Name24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
SMILESCc1ccccc1-c1c2sc3c(c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C33H24NS/c1-21-11-3-4-12-22(21)31-33-29(19-20-34(31)2)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)35-33/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27-,32-28+
InChIKeyHJCCMFJIAIPPBX-XDWFKAKNSA-N
XLogP8.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene with MolForge

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Related Compounds

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CID 168811653
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CID 140871431
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CID 171459265
14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 140871342
2-methyl-1-(2-methylphenyl)-5H-indeno[1,2-c]pyridin-2-ium
CID 59583170
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161077986
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CID 169055592
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
7-methyl-3-(7-methyl-2-phenyl-1-benzothiophen-3-yl)-2-phenyl-1-benzothiophene
CID 177473219
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CID 155638866
10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
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Frequently Asked Questions

What is the IUPAC name of 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene?
The IUPAC name of 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene (CID 168811563) is 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene.
What is the SMILES notation for 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene?
The canonical SMILES for 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene is Cc1ccccc1-c1c2sc3c(c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-3.
What is the InChIKey of 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene?
The InChIKey is HJCCMFJIAIPPBX-XDWFKAKNSA-N. The full InChI is InChI=1S/C33H24NS/c1-21-11-3-4-12-22(21)31-33-29(19-20-34(31)2)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)35-33/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27-,32-28+.
What are the key properties of 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene?
24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene has a molecular weight of 466.63 g/mol, XLogP of 8.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene is sourced from PubChem (CID 168811563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).