tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide

C100H142N3Na4O34- — CID 158881690

About tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide

tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide (PubChem CID 158881690) has the molecular formula C100H142N3Na4O34- and a molecular weight of 2022.18 g/mol. Its IUPAC name is tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide.

Molecular Properties

• Compound Name: tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
• PubChem CID: 158881690
• Molecular Formula: C100H142N3Na4O34-
• Molecular Weight: 2022.18 g/mol
• Exact Mass: 2020.91
• IUPAC Name: tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
• SMILES: CCC(OC)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)[O-])C(C(=O)OCC)C(CC(C(=O)[O-])C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)OC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)[O-].CCO.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1.[CH2-]C.[Na+].[Na+].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C65H90N2O24.C18H18O4.C9H14O4.C4H11N.C2H6O.C2H5.4Na.H2O/c1-12-16-26-66-56(70)52(41(59(73)74)31-47(84-8)51-36(6)62(79)91-65(51)82)48(85-9)30-40-53(58(72)67(57(40)71)27-17-13-2)49(86-10)32-43(61(77)78)55(63(80)88-15-4)50(87-11)33-42(60(75)76)54(46(14-3)83-7)64(81)90-29-28-89-39-24-22-38(23-25-39)45(69)34-44(68)37-20-18-35(5)19-21-37;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-4-6(12-3)7-5(2)8(10)13-9(7)11;1-2-3-4-5;1-2-3;1-2;;;;;/h18-25,36,40-43,46-55H,12-17,26-34H2,1-11H3,(H,66,70)(H,73,74)(H,75,76)(H,77,78);2-9,19H,10-12H2,1H3;5-7H,4H2,1-3H3;2-5H2,1H3;3H,2H2,1H3;1H2,2H3;;;;;1H2/q;;;;;-1;4*+1;/p-4
• InChIKey: RWLMGERVEOMRGU-UHFFFAOYSA-J
• XLogP: -5.43
• TPSA: 564.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 55
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2022.18
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide?

The IUPAC name of tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide (CID 158881690) is tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide.

What is the SMILES notation for tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide?

The canonical SMILES for tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide is CCC(OC)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)[O-])C(C(=O)OCC)C(CC(C(=O)[O-])C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)OC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)[O-].CCO.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1.[CH2-]C.[Na+].[Na+].[Na+].[Na+].[OH-].

What is the InChIKey of tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide?

The InChIKey is RWLMGERVEOMRGU-UHFFFAOYSA-J. The full InChI is InChI=1S/C65H90N2O24.C18H18O4.C9H14O4.C4H11N.C2H6O.C2H5.4Na.H2O/c1-12-16-26-66-56(70)52(41(59(73)74)31-47(84-8)51-36(6)62(79)91-65(51)82)48(85-9)30-40-53(58(72)67(57(40)71)27-17-13-2)49(86-10)32-43(61(77)78)55(63(80)88-15-4)50(87-11)33-42(60(75)76)54(46(14-3)83-7)64(81)90-29-28-89-39-24-22-38(23-25-39)45(69)34-44(68)37-20-18-35(5)19-21-37;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-4-6(12-3)7-5(2)8(10)13-9(7)11;1-2-3-4-5;1-2-3;1-2;;;;;/h18-25,36,40-43,46-55H,12-17,26-34H2,1-11H3,(H,66,70)(H,73,74)(H,75,76)(H,77,78);2-9,19H,10-12H2,1H3;5-7H,4H2,1-3H3;2-5H2,1H3;3H,2H2,1H3;1H2,2H3;;;;;1H2/q;;;;;-1;4*+1;/p-4.

What are the key properties of tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide?

tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide has a molecular weight of 2022.18 g/mol, XLogP of -5.43, 55 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide is sourced from PubChem (CID 158881690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).