(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate

C17H15ClN4O5 — CID 135883660

About (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate (PubChem CID 135883660) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate.

Molecular Properties

• Compound Name: (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
• PubChem CID: 135883660
• Molecular Formula: C17H15ClN4O5
• Molecular Weight: 390.78 g/mol
• Exact Mass: 390.07
• IUPAC Name: (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
• SMILES: Cn1c(/C(C#N)=C(\O)c2cc[n+](C)cc2)nc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C17H14N4O.ClHO4/c1-20-9-7-12(8-10-20)16(22)13(11-18)17-19-14-5-3-4-6-15(14)21(17)2;2-1(3,4)5/h3-10H,1-2H3;(H,2,3,4,5)
• InChIKey: IMHWKIGMPGJXIF-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 157.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.78
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate?

The IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate (CID 135883660) is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate.

What is the SMILES notation for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate?

The canonical SMILES for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate is Cn1c(/C(C#N)=C(\O)c2cc[n+](C)cc2)nc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate?

The InChIKey is IMHWKIGMPGJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O.ClHO4/c1-20-9-7-12(8-10-20)16(22)13(11-18)17-19-14-5-3-4-6-15(14)21(17)2;2-1(3,4)5/h3-10H,1-2H3;(H,2,3,4,5).

What are the key properties of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate?

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate has a molecular weight of 390.78 g/mol, XLogP of -2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate is sourced from PubChem (CID 135883660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).