3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium

C49H61BF2N5O8S3+ — CID 160940548

IUPAC3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
SMILESCOc1ccc(C2=[N+]3C(=Cc4c(CCC[N+](C)(C)C)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(CCC(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)CCCSSc3ccccn3)=C2)cc1
InChIInChI=1S/C49H60BF2N5O8S3/c1-57(2,3)29-11-13-37-31-43(35-18-23-40(64-4)24-19-35)55-45(37)33-46-38(32-44(56(46)50(55,51)52)36-20-25-41(65-5)26-21-36)22-27-48(60)54-42(34-68(61,62)63)47(59)16-8-6-7-14-39(58)15-12-30-66-67-49-17-9-10-28-53-49/h9-10,17-21,23-26,28,31-33,42H,6-8,11-16,22,27,29-30,34H2,1-5H3,(H-,54,60,61,62,63)/p+1
InChIKeyXQWHTHLKCXVPBI-UHFFFAOYSA-O
MW993.06 g/mol
LogP8.69
Rot. Bonds27

About 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium

3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 160940548) has the molecular formula C49H61BF2N5O8S3+ and a molecular weight of 993.06 g/mol. Its IUPAC name is 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
PubChem CID160940548
Molecular FormulaC49H61BF2N5O8S3+
Molecular Weight993.06 g/mol
Exact Mass992.37
IUPAC Name3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
SMILESCOc1ccc(C2=[N+]3C(=Cc4c(CCC[N+](C)(C)C)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(CCC(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)CCCSSc3ccccn3)=C2)cc1
InChIInChI=1S/C49H60BF2N5O8S3/c1-57(2,3)29-11-13-37-31-43(35-18-23-40(64-4)24-19-35)55-45(37)33-46-38(32-44(56(46)50(55,51)52)36-20-25-41(65-5)26-21-36)22-27-48(60)54-42(34-68(61,62)63)47(59)16-8-6-7-14-39(58)15-12-30-66-67-49-17-9-10-28-53-49/h9-10,17-21,23-26,28,31-33,42H,6-8,11-16,22,27,29-30,34H2,1-5H3,(H-,54,60,61,62,63)/p+1
InChIKeyXQWHTHLKCXVPBI-UHFFFAOYSA-O
XLogP8.69
TPSA156.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.06
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?
The IUPAC name of 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium (CID 160940548) is 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium is COc1ccc(C2=[N+]3C(=Cc4c(CCC[N+](C)(C)C)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(CCC(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)CCCSSc3ccccn3)=C2)cc1.
What is the InChIKey of 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?
The InChIKey is XQWHTHLKCXVPBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H60BF2N5O8S3/c1-57(2,3)29-11-13-37-31-43(35-18-23-40(64-4)24-19-35)55-45(37)33-46-38(32-44(56(46)50(55,51)52)36-20-25-41(65-5)26-21-36)22-27-48(60)54-42(34-68(61,62)63)47(59)16-8-6-7-14-39(58)15-12-30-66-67-49-17-9-10-28-53-49/h9-10,17-21,23-26,28,31-33,42H,6-8,11-16,22,27,29-30,34H2,1-5H3,(H-,54,60,61,62,63)/p+1.
What are the key properties of 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?
3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 993.06 g/mol, XLogP of 8.69, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 160940548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).