[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium

C21H21F2N4O3S+ — CID 140915302

IUPAC[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium
SMILESCS(=[NH2+])Cc1cc2cc(c1)OCCOCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C21H20F2N4O3S/c1-31(24)11-13-6-15-9-16(7-13)29-5-4-28-12-30-19-8-14(22)2-3-17(19)20-18(23)10-25-21(26-15)27-20/h2-3,6-10,24H,4-5,11-12H2,1H3,(H,25,26,27)/p+1
InChIKeySJZZGUIQGBOAEX-UHFFFAOYSA-O
MW447.49 g/mol
LogP2.60
Rot. Bonds2

About [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium

[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium (PubChem CID 140915302) has the molecular formula C21H21F2N4O3S+ and a molecular weight of 447.49 g/mol. Its IUPAC name is [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium.

Molecular Properties

Compound Name[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium
PubChem CID140915302
Molecular FormulaC21H21F2N4O3S+
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium
SMILESCS(=[NH2+])Cc1cc2cc(c1)OCCOCOc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C21H20F2N4O3S/c1-31(24)11-13-6-15-9-16(7-13)29-5-4-28-12-30-19-8-14(22)2-3-17(19)20-18(23)10-25-21(26-15)27-20/h2-3,6-10,24H,4-5,11-12H2,1H3,(H,25,26,27)/p+1
InChIKeySJZZGUIQGBOAEX-UHFFFAOYSA-O
XLogP2.60
TPSA91.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium?
The IUPAC name of [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium (CID 140915302) is [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium.
What is the SMILES notation for [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium?
The canonical SMILES for [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium is CS(=[NH2+])Cc1cc2cc(c1)OCCOCOc1cc(F)ccc1-c1nc(ncc1F)N2.
What is the InChIKey of [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium?
The InChIKey is SJZZGUIQGBOAEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20F2N4O3S/c1-31(24)11-13-6-15-9-16(7-13)29-5-4-28-12-30-19-8-14(22)2-3-17(19)20-18(23)10-25-21(26-15)27-20/h2-3,6-10,24H,4-5,11-12H2,1H3,(H,25,26,27)/p+1.
What are the key properties of [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium?
[(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium has a molecular weight of 447.49 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,23-difluoro-8,10,13-trioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-λ4-sulfanylidene]azanium is sourced from PubChem (CID 140915302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).