[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate

C31H33N4O2+ — CID 123139110

IUPAC[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate
SMILESC[N+]1=C(C=Cc2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C(C)(C)c2cc(OC=O)ccc21
InChIInChI=1S/C31H33N4O2/c1-31(2)28-21-27(37-22-36)16-17-29(28)34(3)30(31)18-9-23-7-10-24(11-8-23)32-33-25-12-14-26(15-13-25)35-19-5-4-6-20-35/h7-18,21-22H,4-6,19-20H2,1-3H3/q+1
InChIKeyUJACKTBDASJPGT-UHFFFAOYSA-N
MW493.63 g/mol
LogP7.35
Rot. Bonds7

About [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate

[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate (PubChem CID 123139110) has the molecular formula C31H33N4O2+ and a molecular weight of 493.63 g/mol. Its IUPAC name is [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate.

Molecular Properties

Compound Name[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate
PubChem CID123139110
Molecular FormulaC31H33N4O2+
Molecular Weight493.63 g/mol
Exact Mass493.26
IUPAC Name[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate
SMILESC[N+]1=C(C=Cc2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C(C)(C)c2cc(OC=O)ccc21
InChIInChI=1S/C31H33N4O2/c1-31(2)28-21-27(37-22-36)16-17-29(28)34(3)30(31)18-9-23-7-10-24(11-8-23)32-33-25-12-14-26(15-13-25)35-19-5-4-6-20-35/h7-18,21-22H,4-6,19-20H2,1-3H3/q+1
InChIKeyUJACKTBDASJPGT-UHFFFAOYSA-N
XLogP7.35
TPSA57.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147
7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
CID 178076769
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
CID 175083066
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
CID 159685527
2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 123974886
[(4Z)-1-methyl-5-oxo-4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]pyrazol-3-yl] formate
CID 58130891
3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
CID 73164059
[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enyl] formate
CID 174381521
CID 173220757
CID 173220757

Frequently Asked Questions

What is the IUPAC name of [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate?
The IUPAC name of [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate (CID 123139110) is [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate.
What is the SMILES notation for [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate?
The canonical SMILES for [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate is C[N+]1=C(C=Cc2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)C(C)(C)c2cc(OC=O)ccc21.
What is the InChIKey of [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate?
The InChIKey is UJACKTBDASJPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N4O2/c1-31(2)28-21-27(37-22-36)16-17-29(28)34(3)30(31)18-9-23-7-10-24(11-8-23)32-33-25-12-14-26(15-13-25)35-19-5-4-6-20-35/h7-18,21-22H,4-6,19-20H2,1-3H3/q+1.
What are the key properties of [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate?
[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate has a molecular weight of 493.63 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate is sourced from PubChem (CID 123139110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).