2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium

C27H36N7O5+ — CID 143764964

About 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium

2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium (PubChem CID 143764964) has the molecular formula C27H36N7O5+ and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium.

Molecular Properties

• Compound Name: 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium
• PubChem CID: 143764964
• Molecular Formula: C27H36N7O5+
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium
• SMILES: CO[NH3+].NC1=C(NCCN2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H30N6O4.CH6NO/c27-23-24(26(34)20-6-2-1-5-19(20)25(23)33)28-9-12-29-13-15-30(16-14-29)18-7-8-21(32(35)36)22(17-18)31-10-3-4-11-31;1-3-2/h1-2,5-8,17,28H,3-4,9-16,27H2;1-2H3/q;+1
• InChIKey: CQDLWXAKQQBMPH-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 161.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium?

The IUPAC name of 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium (CID 143764964) is 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium.

What is the SMILES notation for 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium?

The canonical SMILES for 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium is CO[NH3+].NC1=C(NCCN2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium?

The InChIKey is CQDLWXAKQQBMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4.CH6NO/c27-23-24(26(34)20-6-2-1-5-19(20)25(23)33)28-9-12-29-13-15-30(16-14-29)18-7-8-21(32(35)36)22(17-18)31-10-3-4-11-31;1-3-2/h1-2,5-8,17,28H,3-4,9-16,27H2;1-2H3/q;+1.

What are the key properties of 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium?

2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium has a molecular weight of 538.63 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium is sourced from PubChem (CID 143764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).