15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene

C25H16NS3+ — CID 170655126

IUPAC15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene
SMILESCc1c2c(cc3sccc13)Sc1cc3c4ccccc4sc3c3cc[n+](C)c-2c13
InChIInChI=1S/C25H16NS3/c1-13-14-8-10-27-19(14)12-21-22(13)24-23-16(7-9-26(24)2)25-17(11-20(23)28-21)15-5-3-4-6-18(15)29-25/h3-12H,1-2H3/q+1
InChIKeyOCRHNSFOLZRZIC-UHFFFAOYSA-N
MW426.61 g/mol
LogP7.69
Rot. Bonds

About 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene

15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene (PubChem CID 170655126) has the molecular formula C25H16NS3+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene.

Molecular Properties

Compound Name15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene
PubChem CID170655126
Molecular FormulaC25H16NS3+
Molecular Weight426.61 g/mol
Exact Mass426.04
IUPAC Name15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene
SMILESCc1c2c(cc3sccc13)Sc1cc3c4ccccc4sc3c3cc[n+](C)c-2c13
InChIInChI=1S/C25H16NS3/c1-13-14-8-10-27-19(14)12-21-22(13)24-23-16(7-9-26(24)2)25-17(11-20(23)28-21)15-5-3-4-6-18(15)29-25/h3-12H,1-2H3/q+1
InChIKeyOCRHNSFOLZRZIC-UHFFFAOYSA-N
XLogP7.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene with MolForge

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Related Compounds

15,18,24-trimethyl-26-oxa-3,22-dithia-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655393
18-fluoro-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-dodecaene
CID 168732348
3,24-dimethyl-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 168732553
3,20-dimethyl-12-thia-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722137
3,31-dimethyl-26-oxa-16-thia-31-azoniaoctacyclo[15.14.1.02,15.04,13.05,10.019,27.020,25.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17(32),18,20,22,24,27,29-pentadecaene
CID 170655421
7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene
CID 170655147
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
6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
CID 170655257
16-(cyclopentylmethyl)-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 168732025
3,24-dimethyl-18-(oxan-4-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-dodecaene
CID 168733413
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
(10-tert-butyl-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 168733407

Frequently Asked Questions

What is the IUPAC name of 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene?
The IUPAC name of 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene (CID 170655126) is 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene.
What is the SMILES notation for 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene?
The canonical SMILES for 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene is Cc1c2c(cc3sccc13)Sc1cc3c4ccccc4sc3c3cc[n+](C)c-2c13.
What is the InChIKey of 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene?
The InChIKey is OCRHNSFOLZRZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NS3/c1-13-14-8-10-27-19(14)12-21-22(13)24-23-16(7-9-26(24)2)25-17(11-20(23)28-21)15-5-3-4-6-18(15)29-25/h3-12H,1-2H3/q+1.
What are the key properties of 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene?
15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene has a molecular weight of 426.61 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18-dimethyl-10,22,26-trithia-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17(25),18,20,23-dodecaene is sourced from PubChem (CID 170655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).