N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride

C24H28ClN5S — CID 68839231

IUPACN,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
SMILESCCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(CC)c3ccccc23)s1.[Cl-]
InChIInChI=1S/C24H28N5S.ClH/c1-5-28(6-2)21-17-27(4)24(30-21)26-25-22-19-15-11-12-16-20(19)29(7-3)23(22)18-13-9-8-10-14-18;/h8-17H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyOSXONPUPMMEEGZ-UHFFFAOYSA-M
MW454.04 g/mol
LogP3.48
Rot. Bonds7

About N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride

N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride (PubChem CID 68839231) has the molecular formula C24H28ClN5S and a molecular weight of 454.04 g/mol. Its IUPAC name is N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride.

Molecular Properties

Compound NameN,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
PubChem CID68839231
Molecular FormulaC24H28ClN5S
Molecular Weight454.04 g/mol
Exact Mass453.18
IUPAC NameN,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
SMILESCCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(CC)c3ccccc23)s1.[Cl-]
InChIInChI=1S/C24H28N5S.ClH/c1-5-28(6-2)21-17-27(4)24(30-21)26-25-22-19-15-11-12-16-20(19)29(7-3)23(22)18-13-9-8-10-14-18;/h8-17H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyOSXONPUPMMEEGZ-UHFFFAOYSA-M
XLogP3.48
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.04
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine bromide
CID 68835426
2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68832275
N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
CID 68835624
(1-ethyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68837588
(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride
CID 68831487
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene
CID 68837531
(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68840423
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
CID 68837530
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68832557
2-(4-chlorophenyl)-1-ethyl-3-nitrosoindole
CID 154105715
(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68834518
(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68831281

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride?
The IUPAC name of N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride (CID 68839231) is N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride.
What is the SMILES notation for N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride?
The canonical SMILES for N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride is CCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(CC)c3ccccc23)s1.[Cl-].
What is the InChIKey of N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride?
The InChIKey is OSXONPUPMMEEGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N5S.ClH/c1-5-28(6-2)21-17-27(4)24(30-21)26-25-22-19-15-11-12-16-20(19)29(7-3)23(22)18-13-9-8-10-14-18;/h8-17H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride?
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride has a molecular weight of 454.04 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride is sourced from PubChem (CID 68839231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).