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

C23H26BrN5S — CID 68835624

IUPACN,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
SMILESCCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(C)c3ccccc23)s1.[Br-]
InChIInChI=1S/C23H26N5S.BrH/c1-5-28(6-2)20-16-26(3)23(29-20)25-24-21-18-14-10-11-15-19(18)27(4)22(21)17-12-8-7-9-13-17;/h7-16H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyUKJJVKNOMNLWDD-UHFFFAOYSA-M
MW484.47 g/mol
LogP3.00
Rot. Bonds6

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

N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide (PubChem CID 68835624) has the molecular formula C23H26BrN5S and a molecular weight of 484.47 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
PubChem CID68835624
Molecular FormulaC23H26BrN5S
Molecular Weight484.47 g/mol
Exact Mass483.11
IUPAC NameN,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
SMILESCCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(C)c3ccccc23)s1.[Br-]
InChIInChI=1S/C23H26N5S.BrH/c1-5-28(6-2)20-16-26(3)23(29-20)25-24-21-18-14-10-11-15-19(18)27(4)22(21)17-12-8-7-9-13-17;/h7-16H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyUKJJVKNOMNLWDD-UHFFFAOYSA-M
XLogP3.00
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide?
The IUPAC name of N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide (CID 68835624) is N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide.
What is the SMILES notation for N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide?
The canonical SMILES for N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide is CCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(C)c3ccccc23)s1.[Br-].
What is the InChIKey of N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide?
The InChIKey is UKJJVKNOMNLWDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N5S.BrH/c1-5-28(6-2)20-16-26(3)23(29-20)25-24-21-18-14-10-11-15-19(18)27(4)22(21)17-12-8-7-9-13-17;/h7-16H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide?
N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide has a molecular weight of 484.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide is sourced from PubChem (CID 68835624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).