N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium

C21H26N3O2SY+ — CID 160572178

IUPACN,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1.[Y]
InChIInChI=1S/C21H26N3O2S.Y/c1-6-23(7-2)20-13-10-16(27-20)9-12-19-21(3,4)17-14-15(24(25)26)8-11-18(17)22(19)5;/h8-14H,6-7H2,1-5H3;/q+1;
InChIKeyBPJWUGFKBFKNPV-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.22
Rot. Bonds6

About N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium

N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium (PubChem CID 160572178) has the molecular formula C21H26N3O2SY+ and a molecular weight of 473.43 g/mol. Its IUPAC name is N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium.

Molecular Properties

Compound NameN,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
PubChem CID160572178
Molecular FormulaC21H26N3O2SY+
Molecular Weight473.43 g/mol
Exact Mass473.08
IUPAC NameN,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1.[Y]
InChIInChI=1S/C21H26N3O2S.Y/c1-6-23(7-2)20-13-10-16(27-20)9-12-19-21(3,4)17-14-15(24(25)26)8-11-18(17)22(19)5;/h8-14H,6-7H2,1-5H3;/q+1;
InChIKeyBPJWUGFKBFKNPV-UHFFFAOYSA-N
XLogP5.22
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
CID 59920075
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
CID 76746237
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
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
2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
CID 173495851
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
CID 57354092
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
CID 159867278
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium?
The IUPAC name of N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium (CID 160572178) is N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium.
What is the SMILES notation for N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium?
The canonical SMILES for N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium is CCN(CC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1.[Y].
What is the InChIKey of N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium?
The InChIKey is BPJWUGFKBFKNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O2S.Y/c1-6-23(7-2)20-13-10-16(27-20)9-12-19-21(3,4)17-14-15(24(25)26)8-11-18(17)22(19)5;/h8-14H,6-7H2,1-5H3;/q+1;.
What are the key properties of N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium?
N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium has a molecular weight of 473.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium is sourced from PubChem (CID 160572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).