21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol

C26H20NO2S2+ — CID 76790500

IUPAC21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol
SMILESOc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23
InChIInChI=1S/C26H19NO2S2/c28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26/h1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29)/p+1
InChIKeyJDXMPWMPRJPGII-UHFFFAOYSA-O
MW442.59 g/mol
LogP4.83
Rot. Bonds

About 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol

21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol (PubChem CID 76790500) has the molecular formula C26H20NO2S2+ and a molecular weight of 442.59 g/mol. Its IUPAC name is 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol.

Molecular Properties

Compound Name21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol
PubChem CID76790500
Molecular FormulaC26H20NO2S2+
Molecular Weight442.59 g/mol
Exact Mass442.09
IUPAC Name21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol
SMILESOc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23
InChIInChI=1S/C26H19NO2S2/c28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26/h1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29)/p+1
InChIKeyJDXMPWMPRJPGII-UHFFFAOYSA-O
XLogP4.83
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol with MolForge

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Related Compounds

acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate
CID 160691165
2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
CID 90716245
5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
CID 13029597
pentacyclo[8.7.0.02,17.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaen-10-ol
CID 90482140
(1S,2R,10S,17S)-pentacyclo[8.7.0.02,17.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaen-10-ol
CID 98554614
2,6-bis(1-adamantyl)phenol
CID 14169592
2-(7-methyl-7,7a-dihydro-1H-cyclopropa[b]chromen-1a-yl)phenol
CID 20782807
(4bR,8aS)-4b,5,6,7,8,8a-hexahydrobiphenylen-1-ol
CID 71407755
pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
CID 90482137
9-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenylmethanamine
CID 90482134
(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
CID 98163241
1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
CID 15351273

Frequently Asked Questions

What is the IUPAC name of 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol?
The IUPAC name of 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol (CID 76790500) is 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol.
What is the SMILES notation for 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol?
The canonical SMILES for 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol is Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.
What is the InChIKey of 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol?
The InChIKey is JDXMPWMPRJPGII-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19NO2S2/c28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26/h1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29)/p+1.
What are the key properties of 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol?
21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol has a molecular weight of 442.59 g/mol, XLogP of 4.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol is sourced from PubChem (CID 76790500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).