2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane

C22H20N2S+2 — CID 58687393

IUPAC2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#CC12c3ccccc3-c3cccc([n+]31)-c1cccc[n+]12
InChIInChI=1S/C22H20N2S/c1-25(2,3)16-14-22-18-10-5-4-9-17(18)19-12-8-13-21(24(19)22)20-11-6-7-15-23(20)22/h4-13,15H,1-3H3/q+2
InChIKeyMHVXZCSUGTUGOM-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.13
Rot. Bonds

About 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane

2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane (PubChem CID 58687393) has the molecular formula C22H20N2S+2 and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane
PubChem CID58687393
Molecular FormulaC22H20N2S+2
Molecular Weight344.48 g/mol
Exact Mass344.13
IUPAC Name2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#CC12c3ccccc3-c3cccc([n+]31)-c1cccc[n+]12
InChIInChI=1S/C22H20N2S/c1-25(2,3)16-14-22-18-10-5-4-9-17(18)19-12-8-13-21(24(19)22)20-11-6-7-15-23(20)22/h4-13,15H,1-3H3/q+2
InChIKeyMHVXZCSUGTUGOM-UHFFFAOYSA-N
XLogP3.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate
CID 162018337
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
spiro[7,20-diazoniapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaene-8,6'-pyrido[2,1-a]isoindol-5-ium]
CID 142955188
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
N,N-dimethyl-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-amine
CID 21042169
8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 159940627
spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium];trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl-(2'-methylspiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 159540002
23,24-diazoniaheptacyclo[11.10.1.11,8.02,7.017,24.018,23.011,25]pentacosa-2,4,6,13(24),14,16,18,20,22-nonaene
CID 158151254
5,7,13,15,18,18-hexamethylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 167354490
9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
CID 167354930
6-methylidenespiro[chromeno[3,4-a]indolizin-11-ium-12,6'-pyrido[2,1-a]isoindol-5-ium]
CID 160614588
3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 148744431

Frequently Asked Questions

What is the IUPAC name of 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane (CID 58687393) is 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane is CS(C)(C)C#CC12c3ccccc3-c3cccc([n+]31)-c1cccc[n+]12.
What is the InChIKey of 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane?
The InChIKey is MHVXZCSUGTUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S/c1-25(2,3)16-14-22-18-10-5-4-9-17(18)19-12-8-13-21(24(19)22)20-11-6-7-15-23(20)22/h4-13,15H,1-3H3/q+2.
What are the key properties of 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane?
2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane has a molecular weight of 344.48 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-1-yl)ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 58687393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).