6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium

C45H60N3O3+ — CID 70947270

IUPAC6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium
SMILESCOc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(C)=O)(c2ccccc2)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C45H60N3O3/c1-38(49)45(40-21-10-7-11-22-40,41-23-12-8-13-24-41)42-28-29-46(36-42)30-31-47(43-25-14-9-15-26-43)32-34-48(2,3)33-18-5-6-19-35-51-37-39-20-16-17-27-44(39)50-4/h7-17,20-27,42H,5-6,18-19,28-37H2,1-4H3/q+1
InChIKeyBNZKGTYMEHGBAN-UHFFFAOYSA-N
MW690.99 g/mol
LogP8.25
Rot. Bonds21

About 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium

6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium (PubChem CID 70947270) has the molecular formula C45H60N3O3+ and a molecular weight of 690.99 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium
PubChem CID70947270
Molecular FormulaC45H60N3O3+
Molecular Weight690.99 g/mol
Exact Mass690.46
IUPAC Name6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium
SMILESCOc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(C)=O)(c2ccccc2)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C45H60N3O3/c1-38(49)45(40-21-10-7-11-22-40,41-23-12-8-13-24-41)42-28-29-46(36-42)30-31-47(43-25-14-9-15-26-43)32-34-48(2,3)33-18-5-6-19-35-51-37-39-20-16-17-27-44(39)50-4/h7-17,20-27,42H,5-6,18-19,28-37H2,1-4H3/q+1
InChIKeyBNZKGTYMEHGBAN-UHFFFAOYSA-N
XLogP8.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.99
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[N-[2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl]-4-(3-carboxypropyl)anilino]ethyl-[8-(2-methoxyphenyl)octyl]-dimethylazanium
CID 58002105
8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
CID 20625248
ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one
CID 90900220
8-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
CID 20625241
2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11765007
1,1-diphenyl-1-[1-(propylaminomethyl)pyrrolidin-3-yl]propan-2-one
CID 58847578
2-[(3S)-1-[8-[[1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 10439271
1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
CID 143291483
2-[(3R)-1-[7-(methylamino)heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11600092
2-[(3S)-1-[7-[[1-[(3-methoxy-4-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11764722
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 10372115

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium?
The IUPAC name of 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium (CID 70947270) is 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium.
What is the SMILES notation for 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium?
The canonical SMILES for 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium is COc1ccccc1COCCCCCC[N+](C)(C)CCN(CCN1CCC(C(C(C)=O)(c2ccccc2)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium?
The InChIKey is BNZKGTYMEHGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N3O3/c1-38(49)45(40-21-10-7-11-22-40,41-23-12-8-13-24-41)42-28-29-46(36-42)30-31-47(43-25-14-9-15-26-43)32-34-48(2,3)33-18-5-6-19-35-51-37-39-20-16-17-27-44(39)50-4/h7-17,20-27,42H,5-6,18-19,28-37H2,1-4H3/q+1.
What are the key properties of 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium?
6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium has a molecular weight of 690.99 g/mol, XLogP of 8.25, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methoxy]hexyl-dimethyl-[2-[N-[2-[3-(2-oxo-1,1-diphenylpropyl)pyrrolidin-1-yl]ethyl]anilino]ethyl]azanium is sourced from PubChem (CID 70947270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).