dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline

C20H26N3O4P — CID 57358818

IUPACdihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
SMILESCc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])(O)O
InChIInChI=1S/C20H24N3.H3O4P/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4;1-5(2,3)4/h6-14H,1-5H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyHTWQLVRJCFBCPY-UHFFFAOYSA-M
MW403.42 g/mol
LogP2.56
Rot. Bonds3

About dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline

dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline (PubChem CID 57358818) has the molecular formula C20H26N3O4P and a molecular weight of 403.42 g/mol. Its IUPAC name is dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline.

Molecular Properties

Compound Namedihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
PubChem CID57358818
Molecular FormulaC20H26N3O4P
Molecular Weight403.42 g/mol
Exact Mass403.17
IUPAC Namedihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
SMILESCc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])(O)O
InChIInChI=1S/C20H24N3.H3O4P/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4;1-5(2,3)4/h6-14H,1-5H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyHTWQLVRJCFBCPY-UHFFFAOYSA-M
XLogP2.56
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
CID 42631548
4-[3,3-dimethyl-2-[(E)-[methyl-(4-methylphenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]butan-2-one
CID 20599349
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one
CID 59111022
N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 20599357
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
CID 152763386
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
bis[4-(dimethylamino)phenyl]methylideneazanium;2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;N,4-dimethyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 172951650
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
N,N-dimethyl-4-(1,3,3-trimethylindol-1-ium-2-yl)aniline
CID 58659925

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The IUPAC name of dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline (CID 57358818) is dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline.
What is the SMILES notation for dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The canonical SMILES for dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline is Cc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
The InChIKey is HTWQLVRJCFBCPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N3.H3O4P/c1-15-10-12-16(13-11-15)23(5)21-14-19-20(2,3)17-8-6-7-9-18(17)22(19)4;1-5(2,3)4/h6-14H,1-5H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline?
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline has a molecular weight of 403.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline is sourced from PubChem (CID 57358818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).