1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride

C25H29Cl4N5O2 — CID 45043341

About 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride

1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride (PubChem CID 45043341) has the molecular formula C25H29Cl4N5O2 and a molecular weight of 573.35 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
• PubChem CID: 45043341
• Molecular Formula: C25H29Cl4N5O2
• Molecular Weight: 573.35 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
• SMILES: CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc12.Cl
• InChI: InChI=1S/C25H28Cl3N5O2.ClH/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28;/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31);1H/b11-9+
• InChIKey: ADTJRUJDKYMZRZ-LBEJWNQZSA-N
• XLogP: 8.01
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.35
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?

The IUPAC name of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride (CID 45043341) is 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride.

What is the SMILES notation for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?

The canonical SMILES for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride is CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc12.Cl.

What is the InChIKey of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?

The InChIKey is ADTJRUJDKYMZRZ-LBEJWNQZSA-N. The full InChI is InChI=1S/C25H28Cl3N5O2.ClH/c1-4-32(5-2)12-6-7-16(3)29-25-20-15-18(33(34)35)8-10-23(20)30-24(31-25)11-9-19-21(27)13-17(26)14-22(19)28;/h8-11,13-16H,4-7,12H2,1-3H3,(H,29,30,31);1H/b11-9+;.

What are the key properties of 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride?

1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride has a molecular weight of 573.35 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).