[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium

C₂₅H₃₀N₅O+ — CID 145005760

About [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium

[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium (PubChem CID 145005760) has the molecular formula C₂₅H₃₀N₅O+ and a molecular weight of 416.55 g/mol. Its IUPAC name is [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
• PubChem CID: 145005760
• Molecular Formula: C₂₅H₃₀N₅O+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.24
• IUPAC Name: [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
• SMILES: CC1CC(Cn2cnc3cc(/C(C=[NH2+])=C/N)ccc32)CN1C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-18-11-20(16-30(18)25(31)10-7-19-5-3-2-4-6-19)15-29-17-28-23-12-21(8-9-24(23)29)22(13-26)14-27/h2-6,8-9,12-14,17-18,20,26H,7,10-11,15-16,27H2,1H3/p+1/b22-14+,26-13?
• InChIKey: OEOFKQHRLSWEEC-SFHFQHLVSA-O
• XLogP: 2.04
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium (CID 145005760) is [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium is CC1CC(Cn2cnc3cc(/C(C=[NH2+])=C/N)ccc32)CN1C(=O)CCc1ccccc1.

What is the InChIKey of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?

The InChIKey is OEOFKQHRLSWEEC-SFHFQHLVSA-O. The full InChI is InChI=1S/C25H29N5O/c1-18-11-20(16-30(18)25(31)10-7-19-5-3-2-4-6-19)15-29-17-28-23-12-21(8-9-24(23)29)22(13-26)14-27/h2-6,8-9,12-14,17-18,20,26H,7,10-11,15-16,27H2,1H3/p+1/b22-14+,26-13?.

What are the key properties of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?

[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium has a molecular weight of 416.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 145005760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145005760 — identifiers, structure, computed properties (public domain)

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