10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate

C96H180N2O16S2 — CID 139372234

IUPAC10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CSCC(=O)OCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CC(CCC)CC(C)C(CCC(C)C)COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(CC)CC)OC(=O)CCCN(C)C
InChIInChI=1S/C96H180N2O16S2/c1-16-22-35-47-82(48-36-23-17-2)61-68-109-94(104)76-115-74-92(102)107-65-43-52-88(114-91(101)56-42-63-97(14)15)53-44-66-108-93(103)75-116-77-95(105)110-69-62-83(49-37-24-18-3)71-84(46-19-4)70-81(13)87(60-58-79(9)10)73-113-90(100)55-41-34-30-26-28-32-39-51-85(96(106)111-67-45-64-98(20-5)21-6)50-38-31-27-25-29-33-40-54-89(99)112-72-86(80(11)12)59-57-78(7)8/h78-88H,16-77H2,1-15H3
InChIKeyVESMRHXKMGGMOF-UHFFFAOYSA-N
MW1682.63 g/mol
LogP23.79
Rot. Bonds84

About 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate

10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate (PubChem CID 139372234) has the molecular formula C96H180N2O16S2 and a molecular weight of 1682.63 g/mol. Its IUPAC name is 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate.

Molecular Properties

Compound Name10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate
PubChem CID139372234
Molecular FormulaC96H180N2O16S2
Molecular Weight1682.63 g/mol
Exact Mass1681.28
IUPAC Name10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CSCC(=O)OCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CC(CCC)CC(C)C(CCC(C)C)COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(CC)CC)OC(=O)CCCN(C)C
InChIInChI=1S/C96H180N2O16S2/c1-16-22-35-47-82(48-36-23-17-2)61-68-109-94(104)76-115-74-92(102)107-65-43-52-88(114-91(101)56-42-63-97(14)15)53-44-66-108-93(103)75-116-77-95(105)110-69-62-83(49-37-24-18-3)71-84(46-19-4)70-81(13)87(60-58-79(9)10)73-113-90(100)55-41-34-30-26-28-32-39-51-85(96(106)111-67-45-64-98(20-5)21-6)50-38-31-27-25-29-33-40-54-89(99)112-72-86(80(11)12)59-57-78(7)8/h78-88H,16-77H2,1-15H3
InChIKeyVESMRHXKMGGMOF-UHFFFAOYSA-N
XLogP23.79
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds84
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.63
LogP ≤ 523.79
H-Bond Donors ≤ 50
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'}

Analyze 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate with MolForge

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Related Compounds

1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
CID 165009776
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 71610324
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
CID 139372260
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652

Frequently Asked Questions

What is the IUPAC name of 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate?
The IUPAC name of 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate (CID 139372234) is 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate.
What is the SMILES notation for 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate?
The canonical SMILES for 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate is CCCCCC(CCCCC)CCOC(=O)CSCC(=O)OCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CC(CCC)CC(C)C(CCC(C)C)COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(CC)CC)OC(=O)CCCN(C)C.
What is the InChIKey of 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate?
The InChIKey is VESMRHXKMGGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H180N2O16S2/c1-16-22-35-47-82(48-36-23-17-2)61-68-109-94(104)76-115-74-92(102)107-65-43-52-88(114-91(101)56-42-63-97(14)15)53-44-66-108-93(103)75-116-77-95(105)110-69-62-83(49-37-24-18-3)71-84(46-19-4)70-81(13)87(60-58-79(9)10)73-113-90(100)55-41-34-30-26-28-32-39-51-85(96(106)111-67-45-64-98(20-5)21-6)50-38-31-27-25-29-33-40-54-89(99)112-72-86(80(11)12)59-57-78(7)8/h78-88H,16-77H2,1-15H3.
What are the key properties of 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate?
10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate has a molecular weight of 1682.63 g/mol, XLogP of 23.79, 84 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate is sourced from PubChem (CID 139372234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).