1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole

C66H84N6 — CID 158154761

IUPAC1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole
SMILESCCCCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C23H29N2.C21H25N2.C19H21N2.3CH3/c1-3-5-6-9-16-25-19-21(22-10-7-8-11-23(22)25)13-12-20-14-17-24(4-2)18-15-20;1-3-5-14-23-17-19(20-8-6-7-9-21(20)23)11-10-18-12-15-22(4-2)16-13-18;1-3-20-13-11-16(12-14-20)9-10-17-15-21(4-2)19-8-6-5-7-18(17)19;;;/h7-8,10-15,17-19H,3-6,9,16H2,1-2H3;6-13,15-17H,3-5,14H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H3/q3*+1;3*-1
InChIKeyFVNURLLUIQEOPW-UHFFFAOYSA-N
MW961.44 g/mol
LogP16.11
Rot. Bonds18

About 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole

1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole (PubChem CID 158154761) has the molecular formula C66H84N6 and a molecular weight of 961.44 g/mol. Its IUPAC name is 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole.

Molecular Properties

Compound Name1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole
PubChem CID158154761
Molecular FormulaC66H84N6
Molecular Weight961.44 g/mol
Exact Mass960.68
IUPAC Name1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole
SMILESCCCCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C23H29N2.C21H25N2.C19H21N2.3CH3/c1-3-5-6-9-16-25-19-21(22-10-7-8-11-23(22)25)13-12-20-14-17-24(4-2)18-15-20;1-3-5-14-23-17-19(20-8-6-7-9-21(20)23)11-10-18-12-15-22(4-2)16-13-18;1-3-20-13-11-16(12-14-20)9-10-17-15-21(4-2)19-8-6-5-7-18(17)19;;;/h7-8,10-15,17-19H,3-6,9,16H2,1-2H3;6-13,15-17H,3-5,14H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H3/q3*+1;3*-1
InChIKeyFVNURLLUIQEOPW-UHFFFAOYSA-N
XLogP16.11
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.44
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole with MolForge

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Launch Full Analysis

Related Compounds

3-[(E)-2-phenylethenyl]-1-[4-[3-[(E)-2-phenylethenyl]indol-1-yl]butyl]indole
CID 132537089
3-ethenyl-1-hexylindole
CID 141093384
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3831481
1-ethyl-4-[2-[10-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anthracen-9-yl]ethenyl]pyridin-1-ium
CID 171383774
1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
CID 918978
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101
trimethyl-[(1-octylindol-3-yl)methyl]azanium iodide
CID 70692357
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
N-[(Z)-(1-butylindol-3-yl)methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818836
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole?
The IUPAC name of 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole (CID 158154761) is 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole.
What is the SMILES notation for 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole?
The canonical SMILES for 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole is CCCCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCCCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.CCn1cc(/C=C/c2cc[n+](CC)cc2)c2ccccc21.[CH3-].[CH3-].[CH3-].
What is the InChIKey of 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole?
The InChIKey is FVNURLLUIQEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2.C21H25N2.C19H21N2.3CH3/c1-3-5-6-9-16-25-19-21(22-10-7-8-11-23(22)25)13-12-20-14-17-24(4-2)18-15-20;1-3-5-14-23-17-19(20-8-6-7-9-21(20)23)11-10-18-12-15-22(4-2)16-13-18;1-3-20-13-11-16(12-14-20)9-10-17-15-21(4-2)19-8-6-5-7-18(17)19;;;/h7-8,10-15,17-19H,3-6,9,16H2,1-2H3;6-13,15-17H,3-5,14H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H3/q3*+1;3*-1.
What are the key properties of 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole?
1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole has a molecular weight of 961.44 g/mol, XLogP of 16.11, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;carbanide;1-ethyl-3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]indole;3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1-hexylindole is sourced from PubChem (CID 158154761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).