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

C47H58N4+2 — CID 59383266

IUPAC4-[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
SMILESCCN(CC)c1ccc(C=CC2=[N+](CCC[N+]3=C(C=Cc4ccc(N(CC)CC)cc4)C(C)(C)c4ccccc43)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C47H58N4/c1-9-48(10-2)38-28-22-36(23-29-38)26-32-44-46(5,6)40-18-13-15-20-42(40)50(44)34-17-35-51-43-21-16-14-19-41(43)47(7,8)45(51)33-27-37-24-30-39(31-25-37)49(11-3)12-4/h13-16,18-33H,9-12,17,34-35H2,1-8H3/q+2
InChIKeySYNPBKGLCXFYDA-UHFFFAOYSA-N
MW679.01 g/mol
LogP10.65
Rot. Bonds14

About 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

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 (PubChem CID 59383266) has the molecular formula C47H58N4+2 and a molecular weight of 679.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59383266
Molecular FormulaC47H58N4+2
Molecular Weight679.01 g/mol
Exact Mass678.47
IUPAC Name4-[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
SMILESCCN(CC)c1ccc(C=CC2=[N+](CCC[N+]3=C(C=Cc4ccc(N(CC)CC)cc4)C(C)(C)c4ccccc43)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C47H58N4/c1-9-48(10-2)38-28-22-36(23-29-38)26-32-44-46(5,6)40-18-13-15-20-42(40)50(44)34-17-35-51-43-21-16-14-19-41(43)47(7,8)45(51)33-27-37-24-30-39(31-25-37)49(11-3)12-4/h13-16,18-33H,9-12,17,34-35H2,1-8H3/q+2
InChIKeySYNPBKGLCXFYDA-UHFFFAOYSA-N
XLogP10.65
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 23642833
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol
CID 121335654
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
CID 161123894
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(C=CC2=[N+](CCC[N+]3=C(C=Cc4ccc(N(CC)CC)cc4)C(C)(C)c4ccccc43)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is SYNPBKGLCXFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4/c1-9-48(10-2)38-28-22-36(23-29-38)26-32-44-46(5,6)40-18-13-15-20-42(40)50(44)34-17-35-51-43-21-16-14-19-41(43)47(7,8)45(51)33-27-37-24-30-39(31-25-37)49(11-3)12-4/h13-16,18-33H,9-12,17,34-35H2,1-8H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 679.01 g/mol, XLogP of 10.65, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59383266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).