hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate

C84H114Na6O24S6 — CID 134982391

IUPAChexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate
SMILESCCCCc1cc2c(OCCCS(=O)(=O)[O-])c(c1)Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C84H120O24S6.6Na/c1-7-13-25-61-43-67-55-69-45-62(26-14-8-2)47-71(80(69)104-32-20-38-110(88,89)90)57-73-49-64(28-16-10-4)51-75(82(73)106-34-22-40-112(94,95)96)59-77-53-66(30-18-12-6)54-78(84(77)108-36-24-42-114(100,101)102)60-76-52-65(29-17-11-5)50-74(83(76)107-35-23-41-113(97,98)99)58-72-48-63(27-15-9-3)46-70(81(72)105-33-21-39-111(91,92)93)56-68(44-61)79(67)103-31-19-37-109(85,86)87;;;;;;/h43-54H,7-42,55-60H2,1-6H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;;/q;6*+1/p-6
InChIKeySLYJKTSXSCSQLR-UHFFFAOYSA-H
MW1838.15 g/mol
LogP-4.49
Rot. Bonds48

About hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate

hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate (PubChem CID 134982391) has the molecular formula C84H114Na6O24S6 and a molecular weight of 1838.15 g/mol. Its IUPAC name is hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate.

Molecular Properties

Compound Namehexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate
PubChem CID134982391
Molecular FormulaC84H114Na6O24S6
Molecular Weight1838.15 g/mol
Exact Mass1836.54
IUPAC Namehexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate
SMILESCCCCc1cc2c(OCCCS(=O)(=O)[O-])c(c1)Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C84H120O24S6.6Na/c1-7-13-25-61-43-67-55-69-45-62(26-14-8-2)47-71(80(69)104-32-20-38-110(88,89)90)57-73-49-64(28-16-10-4)51-75(82(73)106-34-22-40-112(94,95)96)59-77-53-66(30-18-12-6)54-78(84(77)108-36-24-42-114(100,101)102)60-76-52-65(29-17-11-5)50-74(83(76)107-35-23-41-113(97,98)99)58-72-48-63(27-15-9-3)46-70(81(72)105-33-21-39-111(91,92)93)56-68(44-61)79(67)103-31-19-37-109(85,86)87;;;;;;/h43-54H,7-42,55-60H2,1-6H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;;/q;6*+1/p-6
InChIKeySLYJKTSXSCSQLR-UHFFFAOYSA-H
XLogP-4.49
TPSA398.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001838.15
LogP ≤ 5-4.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate with MolForge

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Related Compounds

tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 157299712
methane;2-[[5,11,17,23-tetrabutyl-26,27,28-tris[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoyloxy]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate
CID 167634067
1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-27,28-bis[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl] propanedioate
CID 167630125
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] oxalate
CID 167609678
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate
CID 158774999
2-[[5,11,17,23-tetrahexyl-26,27-bis(2-hydroxyethoxy)-28-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,28-bis(2-hydroxyethoxy)-27-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-hydroxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate
CID 158351541

Frequently Asked Questions

What is the IUPAC name of hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate?
The IUPAC name of hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate (CID 134982391) is hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate.
What is the SMILES notation for hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate?
The canonical SMILES for hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate is CCCCc1cc2c(OCCCS(=O)(=O)[O-])c(c1)Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])Cc1cc(CCCC)cc(c1OCCCS(=O)(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate?
The InChIKey is SLYJKTSXSCSQLR-UHFFFAOYSA-H. The full InChI is InChI=1S/C84H120O24S6.6Na/c1-7-13-25-61-43-67-55-69-45-62(26-14-8-2)47-71(80(69)104-32-20-38-110(88,89)90)57-73-49-64(28-16-10-4)51-75(82(73)106-34-22-40-112(94,95)96)59-77-53-66(30-18-12-6)54-78(84(77)108-36-24-42-114(100,101)102)60-76-52-65(29-17-11-5)50-74(83(76)107-35-23-41-113(97,98)99)58-72-48-63(27-15-9-3)46-70(81(72)105-33-21-39-111(91,92)93)56-68(44-61)79(67)103-31-19-37-109(85,86)87;;;;;;/h43-54H,7-42,55-60H2,1-6H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate?
hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate has a molecular weight of 1838.15 g/mol, XLogP of -4.49, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;3-[[5,11,17,23,29,35-hexabutyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonate is sourced from PubChem (CID 134982391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).