ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

C48H68N4O4+2 — CID 11216928

IUPACethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C48H66N4O4/c1-7-51(3,37-41-19-13-15-21-45(41)55-5)35-17-9-11-23-47(53)49-43-31-27-39(28-32-43)25-26-40-29-33-44(34-30-40)50-48(54)24-12-10-18-36-52(4,8-2)38-42-20-14-16-22-46(42)56-6/h13-16,19-22,27-34H,7-12,17-18,23-26,35-38H2,1-6H3/p+2
InChIKeyMMXVQYINUWPOGL-UHFFFAOYSA-P
MW765.10 g/mol
LogP9.82
Rot. Bonds25

About ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (PubChem CID 11216928) has the molecular formula C48H68N4O4+2 and a molecular weight of 765.10 g/mol. Its IUPAC name is ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Nameethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
PubChem CID11216928
Molecular FormulaC48H68N4O4+2
Molecular Weight765.10 g/mol
Exact Mass764.52
IUPAC Nameethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C48H66N4O4/c1-7-51(3,37-41-19-13-15-21-45(41)55-5)35-17-9-11-23-47(53)49-43-31-27-39(28-32-43)25-26-40-29-33-44(34-30-40)50-48(54)24-12-10-18-36-52(4,8-2)38-42-20-14-16-22-46(42)56-6/h13-16,19-22,27-34H,7-12,17-18,23-26,35-38H2,1-6H3/p+2
InChIKeyMMXVQYINUWPOGL-UHFFFAOYSA-P
XLogP9.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (CID 11216928) is ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is CC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is MMXVQYINUWPOGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H66N4O4/c1-7-51(3,37-41-19-13-15-21-45(41)55-5)35-17-9-11-23-47(53)49-43-31-27-39(28-32-43)25-26-40-29-33-44(34-30-40)50-48(54)24-12-10-18-36-52(4,8-2)38-42-20-14-16-22-46(42)56-6/h13-16,19-22,27-34H,7-12,17-18,23-26,35-38H2,1-6H3/p+2.
What are the key properties of ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 765.10 g/mol, XLogP of 9.82, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoylamino]phenyl]ethyl]anilino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 11216928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).