N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide

C18H23BrN6S — CID 87828876

IUPACN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide
SMILESCCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nc(C)cs2)cc1.[Br-]
InChIInChI=1S/C18H22N6S.BrH/c1-4-24(11-9-17-19-10-12-23(17)3)16-7-5-15(6-8-16)21-22-18-20-14(2)13-25-18;/h5-8,10,12-13H,4,9,11H2,1-3H3;1H/b22-21+;
InChIKeyBBBMGTFMXUVOIO-QUABFQRHSA-N
MW435.40 g/mol
LogP1.09
Rot. Bonds7

About N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide

N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide (PubChem CID 87828876) has the molecular formula C18H23BrN6S and a molecular weight of 435.40 g/mol. Its IUPAC name is N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide.

Molecular Properties

Compound NameN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide
PubChem CID87828876
Molecular FormulaC18H23BrN6S
Molecular Weight435.40 g/mol
Exact Mass434.09
IUPAC NameN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide
SMILESCCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nc(C)cs2)cc1.[Br-]
InChIInChI=1S/C18H22N6S.BrH/c1-4-24(11-9-17-19-10-12-23(17)3)16-7-5-15(6-8-16)21-22-18-20-14(2)13-25-18;/h5-8,10,12-13H,4,9,11H2,1-3H3;1H/b22-21+;
InChIKeyBBBMGTFMXUVOIO-QUABFQRHSA-N
XLogP1.09
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
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': '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-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide?
The IUPAC name of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide (CID 87828876) is N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide.
What is the SMILES notation for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide?
The canonical SMILES for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide is CCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nc(C)cs2)cc1.[Br-].
What is the InChIKey of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide?
The InChIKey is BBBMGTFMXUVOIO-QUABFQRHSA-N. The full InChI is InChI=1S/C18H22N6S.BrH/c1-4-24(11-9-17-19-10-12-23(17)3)16-7-5-15(6-8-16)21-22-18-20-14(2)13-25-18;/h5-8,10,12-13H,4,9,11H2,1-3H3;1H/b22-21+;.
What are the key properties of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide?
N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide has a molecular weight of 435.40 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide is sourced from PubChem (CID 87828876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).