tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate

C63H75N6O4P — CID 20839663

IUPACtris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H25N2.H3O4P/c3*1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4;1-5(2,3)4/h3*6-15H,1-5H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyUUTUFYIIWDFGSD-UHFFFAOYSA-K
MW1011.30 g/mol
LogP10.59
Rot. Bonds9

About tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate

tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate (PubChem CID 20839663) has the molecular formula C63H75N6O4P and a molecular weight of 1011.30 g/mol. Its IUPAC name is tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate.

Molecular Properties

Compound Nametris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
PubChem CID20839663
Molecular FormulaC63H75N6O4P
Molecular Weight1011.30 g/mol
Exact Mass1010.56
IUPAC Nametris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H25N2.H3O4P/c3*1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4;1-5(2,3)4/h3*6-15H,1-5H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyUUTUFYIIWDFGSD-UHFFFAOYSA-K
XLogP10.59
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.30
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]ethenyl]-N,N-dimethylaniline
CID 59022261
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338
4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 25031108
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
CID 14496852
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
CID 142050164

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate?
The IUPAC name of tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate (CID 20839663) is tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate.
What is the SMILES notation for tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate?
The canonical SMILES for tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate is CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])([O-])[O-].
What is the InChIKey of tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate?
The InChIKey is UUTUFYIIWDFGSD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H25N2.H3O4P/c3*1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4;1-5(2,3)4/h3*6-15H,1-5H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate?
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate has a molecular weight of 1011.30 g/mol, XLogP of 10.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate is sourced from PubChem (CID 20839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).