(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene

C26H30N2O2S8+2 — CID 42615215

IUPAC(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene
SMILESCSC1=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3
InChIInChI=1S/C26H30N2O2S8/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23/h3-10H,11-18H2,1-2H3/q+2/b26-25-
InChIKeyCGIUDOSCUUBYFW-QPLCGJKRSA-N
MW659.07 g/mol
LogP7.51
Rot. Bonds2

About (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene

(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene (PubChem CID 42615215) has the molecular formula C26H30N2O2S8+2 and a molecular weight of 659.07 g/mol. Its IUPAC name is (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene.

Molecular Properties

Compound Name(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene
PubChem CID42615215
Molecular FormulaC26H30N2O2S8+2
Molecular Weight659.07 g/mol
Exact Mass658.01
IUPAC Name(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene
SMILESCSC1=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3
InChIInChI=1S/C26H30N2O2S8/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23/h3-10H,11-18H2,1-2H3/q+2/b26-25-
InChIKeyCGIUDOSCUUBYFW-QPLCGJKRSA-N
XLogP7.51
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.07
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene?
The IUPAC name of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene (CID 42615215) is (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene.
What is the SMILES notation for (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene?
The canonical SMILES for (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene is CSC1=C2SCCOCC[n+]3ccc(cc3)-c3cc[n+](cc3)CCOCCSC3=C(SC)S/C(=C(\S1)S2)S3.
What is the InChIKey of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene?
The InChIKey is CGIUDOSCUUBYFW-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H30N2O2S8/c1-31-21-23-33-17-15-29-13-11-27-7-3-19(4-8-27)20-5-9-28(10-6-20)12-14-30-16-18-34-24-22(32-2)36-26(38-24)25(35-21)37-23/h3-10H,11-18H2,1-2H3/q+2/b26-25-.
What are the key properties of (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene?
(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene has a molecular weight of 659.07 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene is sourced from PubChem (CID 42615215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).