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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Related Compounds

4-[(E)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-diethylaniline;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;4-[(E)-2-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 158716516
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
CID 59010175
3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 59601850
4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 76697671
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597
2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
CID 59601852
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

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).