1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate

C45H82N2O5 — CID 166667959

IUPAC1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN(C)CC
InChIInChI=1S/C45H82N2O5/c1-7-11-28-40(5)35-37-51-44(49)33-26-22-18-14-16-20-24-31-42(46-43(48)39-47(6)10-4)32-25-21-17-15-19-23-27-34-45(50)52-38-36-41(29-12-8-2)30-13-9-3/h29,40-42H,2,7,9-11,13-28,30-39H2,1,3-6H3,(H,46,48)
InChIKeyMNBVDAUAUXQMHW-UHFFFAOYSA-N
MW731.16 g/mol
LogP11.44
Rot. Bonds37

About 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate

1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate (PubChem CID 166667959) has the molecular formula C45H82N2O5 and a molecular weight of 731.16 g/mol. Its IUPAC name is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate.

Molecular Properties

Compound Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
PubChem CID166667959
Molecular FormulaC45H82N2O5
Molecular Weight731.16 g/mol
Exact Mass730.62
IUPAC Name1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
SMILESC=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN(C)CC
InChIInChI=1S/C45H82N2O5/c1-7-11-28-40(5)35-37-51-44(49)33-26-22-18-14-16-20-24-31-42(46-43(48)39-47(6)10-4)32-25-21-17-15-19-23-27-34-45(50)52-38-36-41(29-12-8-2)30-13-9-3/h29,40-42H,2,7,9-11,13-28,30-39H2,1,3-6H3,(H,46,48)
InChIKeyMNBVDAUAUXQMHW-UHFFFAOYSA-N
XLogP11.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
CID 166667759
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
CID 123666707
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667661
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate?
The IUPAC name of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate (CID 166667959) is 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate.
What is the SMILES notation for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate?
The canonical SMILES for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate is C=C=C=CC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC)NC(=O)CN(C)CC.
What is the InChIKey of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate?
The InChIKey is MNBVDAUAUXQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N2O5/c1-7-11-28-40(5)35-37-51-44(49)33-26-22-18-14-16-20-24-31-42(46-43(48)39-47(6)10-4)32-25-21-17-15-19-23-27-34-45(50)52-38-36-41(29-12-8-2)30-13-9-3/h29,40-42H,2,7,9-11,13-28,30-39H2,1,3-6H3,(H,46,48).
What are the key properties of 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate?
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate has a molecular weight of 731.16 g/mol, XLogP of 11.44, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate is sourced from PubChem (CID 166667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).