18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid

C69H129N3O7 — CID 3051111

IUPAC18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid
SMILESCC(CCCCCCCCCCCCCCCCC(=O)O)N(C)Cc1cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)c1O
InChIInChI=1S/C69H129N3O7/c1-60(51-45-39-33-27-21-15-11-12-18-24-30-36-42-48-54-68(77)78)72(6)59-64-57-63(61(2)70(4)55-49-43-37-31-25-19-13-7-9-16-22-28-34-40-46-52-66(73)74)58-65(69(64)79)62(3)71(5)56-50-44-38-32-26-20-14-8-10-17-23-29-35-41-47-53-67(75)76/h57-58,60-62,79H,7-56,59H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)
InChIKeyRWLRWONNIHIYGR-UHFFFAOYSA-N
MW1112.80 g/mol
LogP20.18
Rot. Bonds60

About 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid

18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid (PubChem CID 3051111) has the molecular formula C69H129N3O7 and a molecular weight of 1112.80 g/mol. Its IUPAC name is 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid.

Molecular Properties

Compound Name18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid
PubChem CID3051111
Molecular FormulaC69H129N3O7
Molecular Weight1112.80 g/mol
Exact Mass1111.98
IUPAC Name18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid
SMILESCC(CCCCCCCCCCCCCCCCC(=O)O)N(C)Cc1cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)c1O
InChIInChI=1S/C69H129N3O7/c1-60(51-45-39-33-27-21-15-11-12-18-24-30-36-42-48-54-68(77)78)72(6)59-64-57-63(61(2)70(4)55-49-43-37-31-25-19-13-7-9-16-22-28-34-40-46-52-66(73)74)58-65(69(64)79)62(3)71(5)56-50-44-38-32-26-20-14-8-10-17-23-29-35-41-47-53-67(75)76/h57-58,60-62,79H,7-56,59H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)
InChIKeyRWLRWONNIHIYGR-UHFFFAOYSA-N
XLogP20.18
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.80
LogP ≤ 520.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid?
The IUPAC name of 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid (CID 3051111) is 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid.
What is the SMILES notation for 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid?
The canonical SMILES for 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid is CC(CCCCCCCCCCCCCCCCC(=O)O)N(C)Cc1cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)c1O.
What is the InChIKey of 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid?
The InChIKey is RWLRWONNIHIYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H129N3O7/c1-60(51-45-39-33-27-21-15-11-12-18-24-30-36-42-48-54-68(77)78)72(6)59-64-57-63(61(2)70(4)55-49-43-37-31-25-19-13-7-9-16-22-28-34-40-46-52-66(73)74)58-65(69(64)79)62(3)71(5)56-50-44-38-32-26-20-14-8-10-17-23-29-35-41-47-53-67(75)76/h57-58,60-62,79H,7-56,59H2,1-6H3,(H,73,74)(H,75,76)(H,77,78).
What are the key properties of 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid?
18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid has a molecular weight of 1112.80 g/mol, XLogP of 20.18, 60 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid is sourced from PubChem (CID 3051111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).