disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline

C25H35N6Na2+ — CID 165140740

About disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline

disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline (PubChem CID 165140740) has the molecular formula C25H35N6Na2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline.

Molecular Properties

• Compound Name: disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline
• PubChem CID: 165140740
• Molecular Formula: C25H35N6Na2+
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.27
• IUPAC Name: disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline
• SMILES: C=C(NCc1ccccc1)C1CCCN1C(=C)C/C(=C/N)NN.[CH2-]c1ccccc1N.[Na+].[Na+]
• InChI: InChI=1S/C18H27N5.C7H8N.2Na/c1-14(11-17(12-19)22-20)23-10-6-9-18(23)15(2)21-13-16-7-4-3-5-8-16;1-6-4-2-3-5-7(6)8;;/h3-5,7-8,12,18,21-22H,1-2,6,9-11,13,19-20H2;2-5H,1,8H2;;/q;-1;2*+1/b17-12-
• InChIKey: USUBKUWHLMIDER-NDOZRWCBSA-N
• XLogP: -2.62
• TPSA: 105.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline?

The IUPAC name of disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline (CID 165140740) is disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline.

What is the SMILES notation for disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline?

The canonical SMILES for disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline is C=C(NCc1ccccc1)C1CCCN1C(=C)C/C(=C/N)NN.[CH2-]c1ccccc1N.[Na+].[Na+].

What is the InChIKey of disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline?

The InChIKey is USUBKUWHLMIDER-NDOZRWCBSA-N. The full InChI is InChI=1S/C18H27N5.C7H8N.2Na/c1-14(11-17(12-19)22-20)23-10-6-9-18(23)15(2)21-13-16-7-4-3-5-8-16;1-6-4-2-3-5-7(6)8;;/h3-5,7-8,12,18,21-22H,1-2,6,9-11,13,19-20H2;2-5H,1,8H2;;/q;-1;2*+1/b17-12-;;;.

What are the key properties of disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline?

disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline has a molecular weight of 465.58 g/mol, XLogP of -2.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline is sourced from PubChem (CID 165140740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).