N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline

C31H33N2O+ — CID 59010206

IUPACN,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccco2)cc1
InChIInChI=1S/C31H33N2O/c1-5-33(6-2)25-17-13-23(14-18-25)15-20-29-31(3,22-26-11-9-21-34-26)30-27-12-8-7-10-24(27)16-19-28(30)32(29)4/h7-21H,5-6,22H2,1-4H3/q+1
InChIKeyZMSZHSPHBRRDLI-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.22
Rot. Bonds7

About N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline

N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline (PubChem CID 59010206) has the molecular formula C31H33N2O+ and a molecular weight of 449.62 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
PubChem CID59010206
Molecular FormulaC31H33N2O+
Molecular Weight449.62 g/mol
Exact Mass449.26
IUPAC NameN,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccco2)cc1
InChIInChI=1S/C31H33N2O/c1-5-33(6-2)25-17-13-23(14-18-25)15-20-29-31(3,22-26-11-9-21-34-26)30-27-12-8-7-10-24(27)16-19-28(30)32(29)4/h7-21H,5-6,22H2,1-4H3/q+1
InChIKeyZMSZHSPHBRRDLI-UHFFFAOYSA-N
XLogP7.22
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.22
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-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline (CID 59010206) is N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccco2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is ZMSZHSPHBRRDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O/c1-5-33(6-2)25-17-13-23(14-18-25)15-20-29-31(3,22-26-11-9-21-34-26)30-27-12-8-7-10-24(27)16-19-28(30)32(29)4/h7-21H,5-6,22H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline?
N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 449.62 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 59010206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).