ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate

C24H52N4O5 — CID 91455357

IUPACethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.NCCN
InChIInChI=1S/C22H44N2O5.C2H8N2/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;3-1-2-4/h18,23-25H,7-17H2,1-6H3;1-4H2
InChIKeyARJAROTXHKATDU-UHFFFAOYSA-N
MW476.70 g/mol
LogP1.56
Rot. Bonds18

About ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate

ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 91455357) has the molecular formula C24H52N4O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Nameethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID91455357
Molecular FormulaC24H52N4O5
Molecular Weight476.70 g/mol
Exact Mass476.39
IUPAC Nameethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.NCCN
InChIInChI=1S/C22H44N2O5.C2H8N2/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;3-1-2-4/h18,23-25H,7-17H2,1-6H3;1-4H2
InChIKeyARJAROTXHKATDU-UHFFFAOYSA-N
XLogP1.56
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
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
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
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
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
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
[3-(5-aminohexylamino)-2-hydroxypropyl] 2,2-dimethylundecanoate
CID 57084679
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
4-[3-[4,8-bis(dimethylamino)-6-[2-hydroxy-3-(methylamino)propoxy]carbonyl-2,2,4,6,8-pentamethyldecanoyl]oxy-2-hydroxypropoxy]carbonyl-2,2,4-trimethylhexanoic acid;methanamine
CID 90888092

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 91455357) is ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCC(O)CNCCNC.NCCN.
What is the InChIKey of ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is ARJAROTXHKATDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O5.C2H8N2/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;3-1-2-4/h18,23-25H,7-17H2,1-6H3;1-4H2.
What are the key properties of ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 476.70 g/mol, XLogP of 1.56, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 91455357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).