3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

C49H53Cl2N2O10S2- — CID 160935547

IUPAC3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCC1=CC(C)(C)[N+](C)=c2cc3c(cc21)=C(c1c(Cl)c(SCCCCCCCCC(=O)OC2C(=O)CCC2=O)cc(Cl)c1C(=O)[O-])c1cc2c(cc1O3)N(C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C49H54Cl2N2O10S2/c1-8-27-24-48(2,3)52(6)34-22-38-31(19-29(27)34)42(32-20-30-28(26-65(59,60)61)25-49(4,5)53(7)35(30)23-39(32)62-38)44-43(47(57)58)33(50)21-40(45(44)51)64-18-14-12-10-9-11-13-15-41(56)63-46-36(54)16-17-37(46)55/h19-25,46H,8-18,26H2,1-7H3,(H-,57,58,59,60,61)/p-1
InChIKeySTVFWLPRQPBXPI-UHFFFAOYSA-M
MW965.01 g/mol
LogP7.24
Rot. Bonds16

About 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (PubChem CID 160935547) has the molecular formula C49H53Cl2N2O10S2- and a molecular weight of 965.01 g/mol. Its IUPAC name is 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

Molecular Properties

Compound Name3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
PubChem CID160935547
Molecular FormulaC49H53Cl2N2O10S2-
Molecular Weight965.01 g/mol
Exact Mass963.25
IUPAC Name3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCC1=CC(C)(C)[N+](C)=c2cc3c(cc21)=C(c1c(Cl)c(SCCCCCCCCC(=O)OC2C(=O)CCC2=O)cc(Cl)c1C(=O)[O-])c1cc2c(cc1O3)N(C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C49H54Cl2N2O10S2/c1-8-27-24-48(2,3)52(6)34-22-38-31(19-29(27)34)42(32-20-30-28(26-65(59,60)61)25-49(4,5)53(7)35(30)23-39(32)62-38)44-43(47(57)58)33(50)21-40(45(44)51)64-18-14-12-10-9-11-13-15-41(56)63-46-36(54)16-17-37(46)55/h19-25,46H,8-18,26H2,1-7H3,(H-,57,58,59,60,61)/p-1
InChIKeySTVFWLPRQPBXPI-UHFFFAOYSA-M
XLogP7.24
TPSA173.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.01
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The IUPAC name of 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (CID 160935547) is 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.
What is the SMILES notation for 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The canonical SMILES for 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is CCC1=CC(C)(C)[N+](C)=c2cc3c(cc21)=C(c1c(Cl)c(SCCCCCCCCC(=O)OC2C(=O)CCC2=O)cc(Cl)c1C(=O)[O-])c1cc2c(cc1O3)N(C)C(C)(C)C=C2CS(=O)(=O)[O-].
What is the InChIKey of 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The InChIKey is STVFWLPRQPBXPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H54Cl2N2O10S2/c1-8-27-24-48(2,3)52(6)34-22-38-31(19-29(27)34)42(32-20-30-28(26-65(59,60)61)25-49(4,5)53(7)35(30)23-39(32)62-38)44-43(47(57)58)33(50)21-40(45(44)51)64-18-14-12-10-9-11-13-15-41(56)63-46-36(54)16-17-37(46)55/h19-25,46H,8-18,26H2,1-7H3,(H-,57,58,59,60,61)/p-1.
What are the key properties of 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate has a molecular weight of 965.01 g/mol, XLogP of 7.24, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is sourced from PubChem (CID 160935547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).