bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide

C81H144N6O18 — CID 161023073

IUPACbis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide
SMILESCCC(C)(CC(CC(C)(C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO.CCC(C/C=C/CCC(C)(C)C(=O)NCCO)c1ccccc1.CCC(C/C=C/CCC(C)(C)C(=O)OC)c1ccccc1.CCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(CC)C(=O)OC.NCCO.NCCO
InChIInChI=1S/C20H31NO2.C19H37N3O6.C19H34O6.C19H28O2.2C2H7NO/c1-4-17(18-12-7-5-8-13-18)11-9-6-10-14-20(2,3)19(23)21-15-16-22;1-5-19(4,17(28)22-8-11-25)13-14(15(26)20-6-9-23)12-18(2,3)16(27)21-7-10-24;1-8-10-11-25-15(20)14(12-18(3,4)16(21)23-6)13-19(5,9-2)17(22)24-7;1-5-16(17-13-8-6-9-14-17)12-10-7-11-15-19(2,3)18(20)21-4;2*3-1-2-4/h5-9,12-13,17,22H,4,10-11,14-16H2,1-3H3,(H,21,23);14,23-25H,5-13H2,1-4H3,(H,20,26)(H,21,27)(H,22,28);14H,8-13H2,1-7H3;6-10,13-14,16H,5,11-12,15H2,1-4H3;2*4H,1-3H2/b9-6+;;;10-7+;;
InChIKeyTYPZZFJXNVPEGG-BSWFFLRYSA-N
MW1490.07 g/mol
LogP9.69
Rot. Bonds45

About bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide

bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide (PubChem CID 161023073) has the molecular formula C81H144N6O18 and a molecular weight of 1490.07 g/mol. Its IUPAC name is bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide.

Molecular Properties

Compound Namebis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide
PubChem CID161023073
Molecular FormulaC81H144N6O18
Molecular Weight1490.07 g/mol
Exact Mass1489.05
IUPAC Namebis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide
SMILESCCC(C)(CC(CC(C)(C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO.CCC(C/C=C/CCC(C)(C)C(=O)NCCO)c1ccccc1.CCC(C/C=C/CCC(C)(C)C(=O)OC)c1ccccc1.CCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(CC)C(=O)OC.NCCO.NCCO
InChIInChI=1S/C20H31NO2.C19H37N3O6.C19H34O6.C19H28O2.2C2H7NO/c1-4-17(18-12-7-5-8-13-18)11-9-6-10-14-20(2,3)19(23)21-15-16-22;1-5-19(4,17(28)22-8-11-25)13-14(15(26)20-6-9-23)12-18(2,3)16(27)21-7-10-24;1-8-10-11-25-15(20)14(12-18(3,4)16(21)23-6)13-19(5,9-2)17(22)24-7;1-5-16(17-13-8-6-9-14-17)12-10-7-11-15-19(2,3)18(20)21-4;2*3-1-2-4/h5-9,12-13,17,22H,4,10-11,14-16H2,1-3H3,(H,21,23);14,23-25H,5-13H2,1-4H3,(H,20,26)(H,21,27)(H,22,28);14H,8-13H2,1-7H3;6-10,13-14,16H,5,11-12,15H2,1-4H3;2*4H,1-3H2/b9-6+;;;10-7+;;
InChIKeyTYPZZFJXNVPEGG-BSWFFLRYSA-N
XLogP9.69
TPSA395.02 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.07
LogP ≤ 59.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide?
The IUPAC name of bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide (CID 161023073) is bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide.
What is the SMILES notation for bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide?
The canonical SMILES for bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide is CCC(C)(CC(CC(C)(C)C(=O)NCCO)C(=O)NCCO)C(=O)NCCO.CCC(C/C=C/CCC(C)(C)C(=O)NCCO)c1ccccc1.CCC(C/C=C/CCC(C)(C)C(=O)OC)c1ccccc1.CCCCOC(=O)C(CC(C)(C)C(=O)OC)CC(C)(CC)C(=O)OC.NCCO.NCCO.
What is the InChIKey of bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide?
The InChIKey is TYPZZFJXNVPEGG-BSWFFLRYSA-N. The full InChI is InChI=1S/C20H31NO2.C19H37N3O6.C19H34O6.C19H28O2.2C2H7NO/c1-4-17(18-12-7-5-8-13-18)11-9-6-10-14-20(2,3)19(23)21-15-16-22;1-5-19(4,17(28)22-8-11-25)13-14(15(26)20-6-9-23)12-18(2,3)16(27)21-7-10-24;1-8-10-11-25-15(20)14(12-18(3,4)16(21)23-6)13-19(5,9-2)17(22)24-7;1-5-16(17-13-8-6-9-14-17)12-10-7-11-15-19(2,3)18(20)21-4;2*3-1-2-4/h5-9,12-13,17,22H,4,10-11,14-16H2,1-3H3,(H,21,23);14,23-25H,5-13H2,1-4H3,(H,20,26)(H,21,27)(H,22,28);14H,8-13H2,1-7H3;6-10,13-14,16H,5,11-12,15H2,1-4H3;2*4H,1-3H2/b9-6+;;;10-7+;;.
What are the key properties of bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide?
bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide has a molecular weight of 1490.07 g/mol, XLogP of 9.69, 45 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);3-O-butyl 1-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate;(E)-N-(2-hydroxyethyl)-2,2-dimethyl-8-phenyldec-5-enamide;methyl (E)-2,2-dimethyl-8-phenyldec-5-enoate;1-N,3-N,5-N-tris(2-hydroxyethyl)-1,1,5-trimethylheptane-1,3,5-tricarboxamide is sourced from PubChem (CID 161023073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).