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

C39H81N5O10 — CID 90888092

IUPAC4-[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
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)N(C)C)C(=O)OCC(O)CNC)N(C)C.CN.CN
InChIInChI=1S/C37H71N3O10.2CH5N/c1-16-34(7,22-32(3,4)28(43)44)30(46)50-21-27(42)20-48-29(45)33(5,6)23-37(10,40(14)15)25-35(8,24-36(9,17-2)39(12)13)31(47)49-19-26(41)18-38-11;2*1-2/h26-27,38,41-42H,16-25H2,1-15H3,(H,43,44);2*2H2,1H3
InChIKeyWGUBDRXJMSLAQC-UHFFFAOYSA-N
MW780.10 g/mol
LogP2.88
Rot. Bonds24

About 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

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 (PubChem CID 90888092) has the molecular formula C39H81N5O10 and a molecular weight of 780.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90888092
Molecular FormulaC39H81N5O10
Molecular Weight780.10 g/mol
Exact Mass779.60
IUPAC Name4-[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
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)N(C)C)C(=O)OCC(O)CNC)N(C)C.CN.CN
InChIInChI=1S/C37H71N3O10.2CH5N/c1-16-34(7,22-32(3,4)28(43)44)30(46)50-21-27(42)20-48-29(45)33(5,6)23-37(10,40(14)15)25-35(8,24-36(9,17-2)39(12)13)31(47)49-19-26(41)18-38-11;2*1-2/h26-27,38,41-42H,16-25H2,1-15H3,(H,43,44);2*2H2,1H3
InChIKeyWGUBDRXJMSLAQC-UHFFFAOYSA-N
XLogP2.88
TPSA227.21 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.10
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethane-1,2-diamine;1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 91455357
6-[3-[3-[4,8-bis(dimethylamino)-6-(2-hydroxy-3-methoxypropoxy)carbonyl-2,2,4,6,8-pentamethyldecanoyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]carbonyl-4-(2,3-dihydroxypropoxycarbonyl)-2,4,6-trimethyloctanoic acid;bis(oxiran-2-ylmethyl) 4-(dimethylcarbamoyl)-2-[2-(dimethylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethylheptanedioate;5-(2,3-dihydroxypropoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoic acid;methane;methanol
CID 159425474
tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
CID 59765929
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
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
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
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
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)N(C)C)C(=O)OCC(O)CNC)N(C)C.CN.CN.
What is the InChIKey of 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?
The InChIKey is WGUBDRXJMSLAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N3O10.2CH5N/c1-16-34(7,22-32(3,4)28(43)44)30(46)50-21-27(42)20-48-29(45)33(5,6)23-37(10,40(14)15)25-35(8,24-36(9,17-2)39(12)13)31(47)49-19-26(41)18-38-11;2*1-2/h26-27,38,41-42H,16-25H2,1-15H3,(H,43,44);2*2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 780.10 g/mol, XLogP of 2.88, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90888092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).