N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline

C29H41N2O+ — CID 59383273

IUPACN,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
SMILESCCCCN(CCCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)CC)c(OC)c1
InChIInChI=1S/C29H41N2O/c1-7-10-20-31(21-11-8-2)24-18-16-23(27(22-24)32-6)17-19-28-29(4,9-3)25-14-12-13-15-26(25)30(28)5/h12-19,22H,7-11,20-21H2,1-6H3/q+1
InChIKeyVELGYXFIWFXKMT-UHFFFAOYSA-N
MW433.66 g/mol
LogP7.21
Rot. Bonds11

About N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline

N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline (PubChem CID 59383273) has the molecular formula C29H41N2O+ and a molecular weight of 433.66 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
PubChem CID59383273
Molecular FormulaC29H41N2O+
Molecular Weight433.66 g/mol
Exact Mass433.32
IUPAC NameN,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
SMILESCCCCN(CCCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)CC)c(OC)c1
InChIInChI=1S/C29H41N2O/c1-7-10-20-31(21-11-8-2)24-18-16-23(27(22-24)32-6)17-19-28-29(4,9-3)25-14-12-13-15-26(25)30(28)5/h12-19,22H,7-11,20-21H2,1-6H3/q+1
InChIKeyVELGYXFIWFXKMT-UHFFFAOYSA-N
XLogP7.21
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 57.21
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline (CID 59383273) is N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline is CCCCN(CCCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)CC)c(OC)c1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline?
The InChIKey is VELGYXFIWFXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O/c1-7-10-20-31(21-11-8-2)24-18-16-23(27(22-24)32-6)17-19-28-29(4,9-3)25-14-12-13-15-26(25)30(28)5/h12-19,22H,7-11,20-21H2,1-6H3/q+1.
What are the key properties of N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline?
N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline has a molecular weight of 433.66 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline is sourced from PubChem (CID 59383273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).