N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline

C21H24N3O2+ — CID 6235558

IUPACN,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1
InChIInChI=1S/C21H24N3O2/c1-21(2)18-14-17(24(25)26)11-12-19(18)23(5)20(21)13-8-15-6-9-16(10-7-15)22(3)4/h6-14H,1-5H3/q+1
InChIKeyYFUSKOPMEDDRGQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.38
Rot. Bonds4

About N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 6235558) has the molecular formula C21H24N3O2+ and a molecular weight of 350.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
PubChem CID6235558
Molecular FormulaC21H24N3O2+
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC NameN,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1
InChIInChI=1S/C21H24N3O2/c1-21(2)18-14-17(24(25)26)11-12-19(18)23(5)20(21)13-8-15-6-9-16(10-7-15)22(3)4/h6-14H,1-5H3/q+1
InChIKeyYFUSKOPMEDDRGQ-UHFFFAOYSA-N
XLogP4.38
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline (CID 6235558) is N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/C2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is YFUSKOPMEDDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3O2/c1-21(2)18-14-17(24(25)26)11-12-19(18)23(5)20(21)13-8-15-6-9-16(10-7-15)22(3)4/h6-14H,1-5H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 350.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 6235558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).