2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate

C50H92N4O6 — CID 138059634

IUPAC2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C1CCCCCC
InChIInChI=1S/C50H92N4O6/c1-7-9-11-21-29-43-35-36-44(30-22-17-16-20-26-34-48(56)52-38-28-40-54(5,6)42-50(59)60)46(45(43)31-23-12-10-8-2)32-24-18-14-13-15-19-25-33-47(55)51-37-27-39-53(3,4)41-49(57)58/h24,32,35-36,43-46H,7-23,25-31,33-34,37-42H2,1-6H3,(H2-2,51,52,55,56,57,58,59,60)
InChIKeyHIKVLAAZHKCJMV-UHFFFAOYSA-N
MW845.31 g/mol
LogP7.64
Rot. Bonds39

About 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate

2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate (PubChem CID 138059634) has the molecular formula C50H92N4O6 and a molecular weight of 845.31 g/mol. Its IUPAC name is 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate
PubChem CID138059634
Molecular FormulaC50H92N4O6
Molecular Weight845.31 g/mol
Exact Mass844.70
IUPAC Name2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C1CCCCCC
InChIInChI=1S/C50H92N4O6/c1-7-9-11-21-29-43-35-36-44(30-22-17-16-20-26-34-48(56)52-38-28-40-54(5,6)42-50(59)60)46(45(43)31-23-12-10-8-2)32-24-18-14-13-15-19-25-33-47(55)51-37-27-39-53(3,4)41-49(57)58/h24,32,35-36,43-46H,7-23,25-31,33-34,37-42H2,1-6H3,(H2-2,51,52,55,56,57,58,59,60)
InChIKeyHIKVLAAZHKCJMV-UHFFFAOYSA-N
XLogP7.64
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate (CID 138059634) is 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate is CCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-])C1CCCCCC.
What is the InChIKey of 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate?
The InChIKey is HIKVLAAZHKCJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N4O6/c1-7-9-11-21-29-43-35-36-44(30-22-17-16-20-26-34-48(56)52-38-28-40-54(5,6)42-50(59)60)46(45(43)31-23-12-10-8-2)32-24-18-14-13-15-19-25-33-47(55)51-37-27-39-53(3,4)41-49(57)58/h24,32,35-36,43-46H,7-23,25-31,33-34,37-42H2,1-6H3,(H2-2,51,52,55,56,57,58,59,60).
What are the key properties of 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate?
2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate has a molecular weight of 845.31 g/mol, XLogP of 7.64, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-[2-[8-[3-[carboxylatomethyl(dimethyl)azaniumyl]propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoylamino]propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 138059634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).