ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

C44H76N4O4+2 — CID 11125922

IUPACethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIInChI=1S/C44H76N4O4/c1-9-47(5,37-39-27-19-21-29-41(39)51-7)35-25-15-17-31-43(49)45(3)33-23-13-11-12-14-24-34-46(4)44(50)32-18-16-26-36-48(6,10-2)38-40-28-20-22-30-42(40)52-8/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2
InChIKeyVTTZSIFCKKPQTK-UHFFFAOYSA-N
MW725.12 g/mol
LogP8.72
Rot. Bonds29

About ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (PubChem CID 11125922) has the molecular formula C44H76N4O4+2 and a molecular weight of 725.12 g/mol. Its IUPAC name is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Nameethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
PubChem CID11125922
Molecular FormulaC44H76N4O4+2
Molecular Weight725.12 g/mol
Exact Mass724.59
IUPAC Nameethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIInChI=1S/C44H76N4O4/c1-9-47(5,37-39-27-19-21-29-41(39)51-7)35-25-15-17-31-43(49)45(3)33-23-13-11-12-14-24-34-46(4)44(50)32-18-16-26-36-48(6,10-2)38-40-28-20-22-30-42(40)52-8/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2
InChIKeyVTTZSIFCKKPQTK-UHFFFAOYSA-N
XLogP8.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.12
LogP ≤ 58.72
H-Bond Donors ≤ 50
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'}

Analyze ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

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CID 10055202
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AC-90179
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[4-(2-Methoxyphenyl)piperidin-1-yl]-phenylmethanone
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N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 755425
N-benzyl-N-ethyl-3-(2-methoxyphenyl)-2-propen-1-amine
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1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 795920
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 2399645
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)acetamide
CID 2729533
N-[(2-methoxyphenyl)methyl]-2-phenylbutanamide
CID 2891278

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (CID 11125922) is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC.
What is the InChIKey of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is VTTZSIFCKKPQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N4O4/c1-9-47(5,37-39-27-19-21-29-41(39)51-7)35-25-15-17-31-43(49)45(3)33-23-13-11-12-14-24-34-46(4)44(50)32-18-16-26-36-48(6,10-2)38-40-28-20-22-30-42(40)52-8/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2.
What are the key properties of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 725.12 g/mol, XLogP of 8.72, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 11125922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).