1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine

C48H55N2O3+ — CID 167592565

IUPAC1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine
SMILESCCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/CCc1ccccc1)=[N+]2CCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C48H55N2O3/c1-7-49(8-2)41-28-33-45-44(36-41)47(3,4)46(23-16-15-20-37-18-11-9-12-19-37)50(45)34-17-35-53-48(38-21-13-10-14-22-38,39-24-29-42(51-5)30-25-39)40-26-31-43(52-6)32-27-40/h9-14,16,18-19,21-33,36H,7-8,15,17,20,34-35H2,1-6H3/q+1/b23-16+
InChIKeyRYRJDXMJGAJMMX-XQNSMLJCSA-N
MW707.98 g/mol
LogP10.51
Rot. Bonds17

About 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine

1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine (PubChem CID 167592565) has the molecular formula C48H55N2O3+ and a molecular weight of 707.98 g/mol. Its IUPAC name is 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine.

Molecular Properties

Compound Name1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine
PubChem CID167592565
Molecular FormulaC48H55N2O3+
Molecular Weight707.98 g/mol
Exact Mass707.42
IUPAC Name1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine
SMILESCCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/CCc1ccccc1)=[N+]2CCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C48H55N2O3/c1-7-49(8-2)41-28-33-45-44(36-41)47(3,4)46(23-16-15-20-37-18-11-9-12-19-37)50(45)34-17-35-53-48(38-21-13-10-14-22-38,39-24-29-42(51-5)30-25-39)40-26-31-43(52-6)32-27-40/h9-14,16,18-19,21-33,36H,7-8,15,17,20,34-35H2,1-6H3/q+1/b23-16+
InChIKeyRYRJDXMJGAJMMX-XQNSMLJCSA-N
XLogP10.51
TPSA33.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.98
LogP ≤ 510.51
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_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol
CID 164938757
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one
CID 173274040
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
2-[N-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]anilino]ethanol
CID 69286303
[(E)-10-[bis(4-methoxyphenyl)-phenylmethoxy]dec-4-enoxy]-tert-butyl-diphenylsilane
CID 59381468
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole
CID 159217190

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine?
The IUPAC name of 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine (CID 167592565) is 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine.
What is the SMILES notation for 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine?
The canonical SMILES for 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine is CCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/CCc1ccccc1)=[N+]2CCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine?
The InChIKey is RYRJDXMJGAJMMX-XQNSMLJCSA-N. The full InChI is InChI=1S/C48H55N2O3/c1-7-49(8-2)41-28-33-45-44(36-41)47(3,4)46(23-16-15-20-37-18-11-9-12-19-37)50(45)34-17-35-53-48(38-21-13-10-14-22-38,39-24-29-42(51-5)30-25-39)40-26-31-43(52-6)32-27-40/h9-14,16,18-19,21-33,36H,7-8,15,17,20,34-35H2,1-6H3/q+1/b23-16+.
What are the key properties of 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine?
1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine has a molecular weight of 707.98 g/mol, XLogP of 10.51, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine is sourced from PubChem (CID 167592565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).