5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol

C26H33N2O+ — CID 58992000

IUPAC5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C23CCCCC3)c(O)c1
InChIInChI=1S/C26H32N2O/c1-4-28(5-2)21-15-13-20(24(29)19-21)14-16-25-26(17-9-6-10-18-26)22-11-7-8-12-23(22)27(25)3/h7-8,11-16,19H,4-6,9-10,17-18H2,1-3H3/p+1
InChIKeyJHOLYPJBBSZPDJ-UHFFFAOYSA-O
MW389.56 g/mol
LogP5.88
Rot. Bonds5

About 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol

5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol (PubChem CID 58992000) has the molecular formula C26H33N2O+ and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
PubChem CID58992000
Molecular FormulaC26H33N2O+
Molecular Weight389.56 g/mol
Exact Mass389.26
IUPAC Name5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C23CCCCC3)c(O)c1
InChIInChI=1S/C26H32N2O/c1-4-28(5-2)21-15-13-20(24(29)19-21)14-16-25-26(17-9-6-10-18-26)22-11-7-8-12-23(22)27(25)3/h7-8,11-16,19H,4-6,9-10,17-18H2,1-3H3/p+1
InChIKeyJHOLYPJBBSZPDJ-UHFFFAOYSA-O
XLogP5.88
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
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

2-[(E)-2-[3-(1-chlorobut-3-en-2-yl)-1,3-dimethylindol-1-ium-2-yl]ethenyl]-5-(diethylamino)phenol
CID 59010173
3-[N-ethyl-3-hydroxy-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanoic acid
CID 23390578
2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
3-ethoxy-N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58992086
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
CID 169484508
4-[(1E,3E)-4-(1'-ethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 118403591
5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenol
CID 135621779
4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
CID 58992119
N,N-dibutyl-4-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
CID 59383273

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol (CID 58992000) is 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C23CCCCC3)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol?
The InChIKey is JHOLYPJBBSZPDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O/c1-4-28(5-2)21-15-13-20(24(29)19-21)14-16-25-26(17-9-6-10-18-26)22-11-7-8-12-23(22)27(25)3/h7-8,11-16,19H,4-6,9-10,17-18H2,1-3H3/p+1.
What are the key properties of 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol?
5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol has a molecular weight of 389.56 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-2-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)ethenyl]phenol is sourced from PubChem (CID 58992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).