4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline

C27H33N2+ — CID 118403591

IUPAC4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCC[N+]1=C(/C=C/C=C/c2ccc(N(C)C)cc2)C2(CCCCC2)c2ccccc21
InChIInChI=1S/C27H33N2/c1-4-29-25-14-8-7-13-24(25)27(20-10-5-11-21-27)26(29)15-9-6-12-22-16-18-23(19-17-22)28(2)3/h6-9,12-19H,4-5,10-11,20-21H2,1-3H3/q+1
InChIKeyWLQMPXULEQSDOW-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.34
Rot. Bonds5

About 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 118403591) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID118403591
Molecular FormulaC27H33N2+
Molecular Weight385.58 g/mol
Exact Mass385.26
IUPAC Name4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCC[N+]1=C(/C=C/C=C/c2ccc(N(C)C)cc2)C2(CCCCC2)c2ccccc21
InChIInChI=1S/C27H33N2/c1-4-29-25-14-8-7-13-24(25)27(20-10-5-11-21-27)26(29)15-9-6-12-22-16-18-23(19-17-22)28(2)3/h6-9,12-19H,4-5,10-11,20-21H2,1-3H3/q+1
InChIKeyWLQMPXULEQSDOW-UHFFFAOYSA-N
XLogP6.34
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
CID 58992000
4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 25031108
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
CID 160715161
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
N,N-dimethyl-4-[2-(1,3,3-trimethyl-1,2-benzazasilol-1-ium-2-yl)ethenyl]aniline
CID 123780097

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline (CID 118403591) is 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline is CC[N+]1=C(/C=C/C=C/c2ccc(N(C)C)cc2)C2(CCCCC2)c2ccccc21.
What is the InChIKey of 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is WLQMPXULEQSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-4-29-25-14-8-7-13-24(25)27(20-10-5-11-21-27)26(29)15-9-6-12-22-16-18-23(19-17-22)28(2)3/h6-9,12-19H,4-5,10-11,20-21H2,1-3H3/q+1.
What are the key properties of 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 385.58 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 118403591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).