tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate

C104H112N12Na4O24 — CID 66553659

About tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate

tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate (PubChem CID 66553659) has the molecular formula C104H112N12Na4O24 and a molecular weight of 2006.06 g/mol. Its IUPAC name is tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate.

Molecular Properties

• Compound Name: tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate
• PubChem CID: 66553659
• Molecular Formula: C104H112N12Na4O24
• Molecular Weight: 2006.06 g/mol
• Exact Mass: 2004.75
• IUPAC Name: tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate
• SMILES: CCCCCCCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1Oc1nc7c(nc1O6)C(=O)N(CC(=O)[O-])C7=O)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)Oc1nc2c(nc1O4)C(=O)N(CC(=O)[O-])C2=O)C(=O)N(CC(=O)[O-])C6=O)C(=O)N(CC(=O)[O-])C5=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C104H116N12O24.4Na/c1-5-9-13-17-21-25-29-33-37-41-57-61-45-63-58(42-38-34-30-26-22-18-14-10-6-2)65-47-67-60(44-40-36-32-28-24-20-16-12-8-4)68-48-66-59(43-39-35-31-27-23-19-15-11-7-3)64-46-62(57)70-50-72(64)136-92-94(110-86-84(108-92)100(128)115(102(86)130)55-79(121)122)138-74(66)52-76(68)140-96-95(111-87-88(112-96)104(132)116(103(87)131)56-80(123)124)139-75(67)51-73(65)137-93-91(107-83-85(109-93)101(129)114(99(83)127)54-78(119)120)135-71(63)49-69(61)133-89-90(134-70)106-82-81(105-89)97(125)113(98(82)126)53-77(117)118;;;;/h45-52,57-60H,5-44,53-56H2,1-4H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124);;;;/q;4*+1/p-4
• InChIKey: AMNJSERPWBZWHU-UHFFFAOYSA-J
• XLogP: 4.36
• TPSA: 487.00 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2006.06
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate?

The IUPAC name of tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate (CID 66553659) is tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate.

What is the SMILES notation for tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate?

The canonical SMILES for tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate is CCCCCCCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1Oc1nc7c(nc1O6)C(=O)N(CC(=O)[O-])C7=O)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)Oc1nc2c(nc1O4)C(=O)N(CC(=O)[O-])C2=O)C(=O)N(CC(=O)[O-])C6=O)C(=O)N(CC(=O)[O-])C5=O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate?

The InChIKey is AMNJSERPWBZWHU-UHFFFAOYSA-J. The full InChI is InChI=1S/C104H116N12O24.4Na/c1-5-9-13-17-21-25-29-33-37-41-57-61-45-63-58(42-38-34-30-26-22-18-14-10-6-2)65-47-67-60(44-40-36-32-28-24-20-16-12-8-4)68-48-66-59(43-39-35-31-27-23-19-15-11-7-3)64-46-62(57)70-50-72(64)136-92-94(110-86-84(108-92)100(128)115(102(86)130)55-79(121)122)138-74(66)52-76(68)140-96-95(111-87-88(112-96)104(132)116(103(87)131)56-80(123)124)139-75(67)51-73(65)137-93-91(107-83-85(109-93)101(129)114(99(83)127)54-78(119)120)135-71(63)49-69(61)133-89-90(134-70)106-82-81(105-89)97(125)113(98(82)126)53-77(117)118;;;;/h45-52,57-60H,5-44,53-56H2,1-4H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate?

tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate has a molecular weight of 2006.06 g/mol, XLogP of 4.36, 48 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[21,35,49-tris(carboxylatomethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]acetate is sourced from PubChem (CID 66553659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).