11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene

C26H19N2S+ — CID 170684192

IUPAC11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene
SMILESCc1ccc2c3ccsc3cc3c2c1c1c2c(cc(C)[n+]1C)c1ccccc1n32
InChIInChI=1S/C26H19N2S/c1-14-8-9-18-17-10-11-29-22(17)13-21-24(18)23(14)26-25-19(12-15(2)27(26)3)16-6-4-5-7-20(16)28(21)25/h4-13H,1-3H3/q+1
InChIKeySQORTPBZIXCIHV-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.65
Rot. Bonds

About 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene

11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene (PubChem CID 170684192) has the molecular formula C26H19N2S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene.

Molecular Properties

Compound Name11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene
PubChem CID170684192
Molecular FormulaC26H19N2S+
Molecular Weight391.52 g/mol
Exact Mass391.13
IUPAC Name11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene
SMILESCc1ccc2c3ccsc3cc3c2c1c1c2c(cc(C)[n+]1C)c1ccccc1n32
InChIInChI=1S/C26H19N2S/c1-14-8-9-18-17-10-11-29-22(17)13-21-24(18)23(14)26-25-19(12-15(2)27(26)3)16-6-4-5-7-20(16)28(21)25/h4-13H,1-3H3/q+1
InChIKeySQORTPBZIXCIHV-UHFFFAOYSA-N
XLogP6.65
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene with MolForge

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Related Compounds

6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170235742
11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
CID 170684585
9,12-dimethyl-5-oxa-1-aza-9-azoniaheptacyclo[13.9.2.02,10.04,8.011,26.018,25.019,24]hexacosa-2,4(8),6,9,11,13,15(26),16,18(25),19,21,23-dodecaene
CID 170235968
10,23-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 170037800
23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 170685441
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 177095609
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647
9,11,14-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684570
11,12,15-trimethyl-2,10-diaza-12-azoniaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18,20,22(26),23-tridecaene
CID 170685089
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 166030344
12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
CID 170684796

Frequently Asked Questions

What is the IUPAC name of 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene?
The IUPAC name of 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene (CID 170684192) is 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene.
What is the SMILES notation for 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene?
The canonical SMILES for 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene is Cc1ccc2c3ccsc3cc3c2c1c1c2c(cc(C)[n+]1C)c1ccccc1n32.
What is the InChIKey of 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene?
The InChIKey is SQORTPBZIXCIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2S/c1-14-8-9-18-17-10-11-29-22(17)13-21-24(18)23(14)26-25-19(12-15(2)27(26)3)16-6-4-5-7-20(16)28(21)25/h4-13H,1-3H3/q+1.
What are the key properties of 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene?
11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene has a molecular weight of 391.52 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene is sourced from PubChem (CID 170684192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).