1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine

C44H88N4O10 — CID 158342239

IUPAC1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
SMILESCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC1CO1.CNCCN
InChIInChI=1S/C22H44N2O5.C19H34O5.C3H10N2/c1-7-9-10-11-14-28-20(27)22(5,8-2)17-21(3,4)19(26)29-16-18(25)15-24-13-12-23-6;1-6-8-9-10-11-22-17(21)19(5,7-2)14-18(3,4)16(20)24-13-15-12-23-15;1-5-3-2-4/h18,23-25H,7-17H2,1-6H3;15H,6-14H2,1-5H3;5H,2-4H2,1H3
InChIKeyGRHLIUGGGHSIGF-UHFFFAOYSA-N
MW833.21 g/mol
LogP5.70
Rot. Bonds31

About 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine

1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine (PubChem CID 158342239) has the molecular formula C44H88N4O10 and a molecular weight of 833.21 g/mol. Its IUPAC name is 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
PubChem CID158342239
Molecular FormulaC44H88N4O10
Molecular Weight833.21 g/mol
Exact Mass832.65
IUPAC Name1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
SMILESCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC1CO1.CNCCN
InChIInChI=1S/C22H44N2O5.C19H34O5.C3H10N2/c1-7-9-10-11-14-28-20(27)22(5,8-2)17-21(3,4)19(26)29-16-18(25)15-24-13-12-23-6;1-6-8-9-10-11-22-17(21)19(5,7-2)14-18(3,4)16(20)24-13-15-12-23-15;1-5-3-2-4/h18,23-25H,7-17H2,1-6H3;15H,6-14H2,1-5H3;5H,2-4H2,1H3
InChIKeyGRHLIUGGGHSIGF-UHFFFAOYSA-N
XLogP5.70
TPSA200.07 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.21
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine with MolForge

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Related Compounds

ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 91455357
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 161279809
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate
CID 21301790
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine?
The IUPAC name of 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine (CID 158342239) is 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine.
What is the SMILES notation for 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine?
The canonical SMILES for 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine is CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC1CO1.CNCCN.
What is the InChIKey of 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine?
The InChIKey is GRHLIUGGGHSIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O5.C19H34O5.C3H10N2/c1-7-9-10-11-14-28-20(27)22(5,8-2)17-21(3,4)19(26)29-16-18(25)15-24-13-12-23-6;1-6-8-9-10-11-22-17(21)19(5,7-2)14-18(3,4)16(20)24-13-15-12-23-15;1-5-3-2-4/h18,23-25H,7-17H2,1-6H3;15H,6-14H2,1-5H3;5H,2-4H2,1H3.
What are the key properties of 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine?
1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine has a molecular weight of 833.21 g/mol, XLogP of 5.70, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine is sourced from PubChem (CID 158342239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).