2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite

C17H19N5O3S — CID 137227512

IUPAC2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite
SMILESCc1cc(N(C)CCOS(=O)O)ccc1/N=N/c1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N5O3S/c1-12-11-13(22(2)9-10-25-26(23)24)7-8-14(12)20-21-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,23,24)/b21-20+
InChIKeyPEAAFNHUAJEZDC-QZQOTICOSA-N
MW373.44 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite

2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite (PubChem CID 137227512) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite
PubChem CID137227512
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite
SMILESCc1cc(N(C)CCOS(=O)O)ccc1/N=N/c1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N5O3S/c1-12-11-13(22(2)9-10-25-26(23)24)7-8-14(12)20-21-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,23,24)/b21-20+
InChIKeyPEAAFNHUAJEZDC-QZQOTICOSA-N
XLogP3.88
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite (CID 137227512) is 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite is Cc1cc(N(C)CCOS(=O)O)ccc1/N=N/c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite?
The InChIKey is PEAAFNHUAJEZDC-QZQOTICOSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-12-11-13(22(2)9-10-25-26(23)24)7-8-14(12)20-21-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,23,24)/b21-20+.
What are the key properties of 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite?
2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite has a molecular weight of 373.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite is sourced from PubChem (CID 137227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).