25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene

C35H24NS2+ — CID 168811653

IUPAC25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene
SMILESCc1ccccc1-c1c2sc3c4c(sc3c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C35H24NS2/c1-21-11-3-4-12-22(21)31-33-29(19-20-36(31)2)34-35(38-33)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)37-34/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27+,32-28+
InChIKeyFUURKGJMXMMMJI-CYFXRJQUSA-N
MW522.72 g/mol
LogP9.90
Rot. Bonds1

About 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene

25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene (PubChem CID 168811653) has the molecular formula C35H24NS2+ and a molecular weight of 522.72 g/mol. Its IUPAC name is 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene.

Molecular Properties

Compound Name25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene
PubChem CID168811653
Molecular FormulaC35H24NS2+
Molecular Weight522.72 g/mol
Exact Mass522.13
IUPAC Name25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene
SMILESCc1ccccc1-c1c2sc3c4c(sc3c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C35H24NS2/c1-21-11-3-4-12-22(21)31-33-29(19-20-36(31)2)34-35(38-33)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)37-34/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27+,32-28+
InChIKeyFUURKGJMXMMMJI-CYFXRJQUSA-N
XLogP9.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene?
The IUPAC name of 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene (CID 168811653) is 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene.
What is the SMILES notation for 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene?
The canonical SMILES for 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene is Cc1ccccc1-c1c2sc3c4c(sc3c2cc[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-4.
What is the InChIKey of 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene?
The InChIKey is FUURKGJMXMMMJI-CYFXRJQUSA-N. The full InChI is InChI=1S/C35H24NS2/c1-21-11-3-4-12-22(21)31-33-29(19-20-36(31)2)34-35(38-33)30-27-17-9-7-15-25(27)23-13-5-6-14-24(23)26-16-8-10-18-28(26)32(30)37-34/h3-20H,1-2H3/q+1/b25-23-,26-24-,30-27+,32-28+.
What are the key properties of 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene?
25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene has a molecular weight of 522.72 g/mol, XLogP of 9.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methyl-24-(2-methylphenyl)-22,30-dithia-25-azoniaheptacyclo[18.10.0.02,7.08,13.014,19.021,29.023,28]triaconta-1(20),2,4,6,8,10,12,14,16,18,21(29),23(28),24,26-tetradecaene is sourced from PubChem (CID 168811653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).