4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium

C19H30ClN6+ — CID 87489126

IUPAC4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium
SMILESCCN(CCC(C)[N+](C)(C)C)c1ccc(/N=N/c2nccn2C)c(Cl)c1
InChIInChI=1S/C19H30ClN6/c1-7-25(12-10-15(2)26(4,5)6)16-8-9-18(17(20)14-16)22-23-19-21-11-13-24(19)3/h8-9,11,13-15H,7,10,12H2,1-6H3/q+1/b23-22+
InChIKeyHUXMEPXRCIOXBI-GHVJWSGMSA-N
MW377.94 g/mol
LogP4.80
Rot. Bonds8

About 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium

4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium (PubChem CID 87489126) has the molecular formula C19H30ClN6+ and a molecular weight of 377.94 g/mol. Its IUPAC name is 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium.

Molecular Properties

Compound Name4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium
PubChem CID87489126
Molecular FormulaC19H30ClN6+
Molecular Weight377.94 g/mol
Exact Mass377.22
IUPAC Name4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium
SMILESCCN(CCC(C)[N+](C)(C)C)c1ccc(/N=N/c2nccn2C)c(Cl)c1
InChIInChI=1S/C19H30ClN6/c1-7-25(12-10-15(2)26(4,5)6)16-8-9-18(17(20)14-16)22-23-19-21-11-13-24(19)3/h8-9,11,13-15H,7,10,12H2,1-6H3/q+1/b23-22+
InChIKeyHUXMEPXRCIOXBI-GHVJWSGMSA-N
XLogP4.80
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.80
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium?
The IUPAC name of 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium (CID 87489126) is 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium.
What is the SMILES notation for 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium?
The canonical SMILES for 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium is CCN(CCC(C)[N+](C)(C)C)c1ccc(/N=N/c2nccn2C)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium?
The InChIKey is HUXMEPXRCIOXBI-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H30ClN6/c1-7-25(12-10-15(2)26(4,5)6)16-8-9-18(17(20)14-16)22-23-19-21-11-13-24(19)3/h8-9,11,13-15H,7,10,12H2,1-6H3/q+1/b23-22+.
What are the key properties of 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium?
4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium has a molecular weight of 377.94 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-N-ethyl-4-[(1-methylimidazol-2-yl)diazenyl]anilino]butan-2-yl-trimethylazanium is sourced from PubChem (CID 87489126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).