sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron

C44H46Cl3N4NaO14S3 — CID 25164103

IUPACsodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.[H+].[Na+]
InChIInChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1
InChIKeyZAINTDRBUHCDPZ-UHFFFAOYSA-M
MW1080.42 g/mol
LogP3.60
Rot. Bonds14

About sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron

sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron (PubChem CID 25164103) has the molecular formula C44H46Cl3N4NaO14S3 and a molecular weight of 1080.42 g/mol. Its IUPAC name is sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron.

Molecular Properties

Compound Namesodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron
PubChem CID25164103
Molecular FormulaC44H46Cl3N4NaO14S3
Molecular Weight1080.42 g/mol
Exact Mass1078.11
IUPAC Namesodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.[H+].[Na+]
InChIInChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1
InChIKeyZAINTDRBUHCDPZ-UHFFFAOYSA-M
XLogP3.60
TPSA278.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.42
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron?
The IUPAC name of sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron (CID 25164103) is sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron.
What is the SMILES notation for sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron?
The canonical SMILES for sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron is CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.[H+].[Na+].
What is the InChIKey of sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron?
The InChIKey is ZAINTDRBUHCDPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1.
What are the key properties of sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron?
sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron has a molecular weight of 1080.42 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate;hydron is sourced from PubChem (CID 25164103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).