4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline

C18H17N9 — CID 135730699

IUPAC4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC3=NCC=N3)cc2C)[nH]c1[N+]#[C-]
InChIInChI=1S/C18H17N9/c1-5-27(11-15-21-8-9-22-15)13-6-7-14(12(2)10-13)25-26-18-23-16(19-3)17(20-4)24-18/h6-8,10H,5,9,11H2,1-2H3,(H,23,24)/b26-25+
InChIKeyPEDKPQJUVXVYHW-OCEACIFDSA-N
MW359.40 g/mol
LogP4.54
Rot. Bonds6

About 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline

4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline (PubChem CID 135730699) has the molecular formula C18H17N9 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline.

Molecular Properties

Compound Name4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline
PubChem CID135730699
Molecular FormulaC18H17N9
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC3=NCC=N3)cc2C)[nH]c1[N+]#[C-]
InChIInChI=1S/C18H17N9/c1-5-27(11-15-21-8-9-22-15)13-6-7-14(12(2)10-13)25-26-18-23-16(19-3)17(20-4)24-18/h6-8,10H,5,9,11H2,1-2H3,(H,23,24)/b26-25+
InChIKeyPEDKPQJUVXVYHW-OCEACIFDSA-N
XLogP4.54
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
CID 20846238
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
CID 162055077
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
4-[[4-[[bis(4-methylphenyl)hydrazinylidene]methyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 118655354
2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium
CID 87849786

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline?
The IUPAC name of 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline (CID 135730699) is 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline.
What is the SMILES notation for 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline?
The canonical SMILES for 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC3=NCC=N3)cc2C)[nH]c1[N+]#[C-].
What is the InChIKey of 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline?
The InChIKey is PEDKPQJUVXVYHW-OCEACIFDSA-N. The full InChI is InChI=1S/C18H17N9/c1-5-27(11-15-21-8-9-22-15)13-6-7-14(12(2)10-13)25-26-18-23-16(19-3)17(20-4)24-18/h6-8,10H,5,9,11H2,1-2H3,(H,23,24)/b26-25+.
What are the key properties of 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline?
4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline has a molecular weight of 359.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline is sourced from PubChem (CID 135730699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).