methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline

C31H40N8O12S2 — CID 45049598

About methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline

methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline (PubChem CID 45049598) has the molecular formula C31H40N8O12S2 and a molecular weight of 780.84 g/mol. Its IUPAC name is methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline.

Molecular Properties

• Compound Name: methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
• PubChem CID: 45049598
• Molecular Formula: C31H40N8O12S2
• Molecular Weight: 780.84 g/mol
• Exact Mass: 780.22
• IUPAC Name: methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
• SMILES: COS(=O)(=O)O.COS(=O)(=O)O.O=[N+]([O-])c1ccc2c(N3CCC(CCCC4CCN(c5ncnc6cc([N+](=O)[O-])ccc56)CC4)CC3)ncnc2c1
• InChI: InChI=1S/C29H32N8O4.2CH4O4S/c38-36(39)22-4-6-24-26(16-22)30-18-32-28(24)34-12-8-20(9-13-34)2-1-3-21-10-14-35(15-11-21)29-25-7-5-23(37(40)41)17-27(25)31-19-33-29;2*1-5-6(2,3)4/h4-7,16-21H,1-3,8-15H2;2*1H3,(H,2,3,4)
• InChIKey: NOQPDHHYYMHUFB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 271.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.84
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline?

The IUPAC name of methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline (CID 45049598) is methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline.

What is the SMILES notation for methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline?

The canonical SMILES for methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline is COS(=O)(=O)O.COS(=O)(=O)O.O=[N+]([O-])c1ccc2c(N3CCC(CCCC4CCN(c5ncnc6cc([N+](=O)[O-])ccc56)CC4)CC3)ncnc2c1.

What is the InChIKey of methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline?

The InChIKey is NOQPDHHYYMHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4.2CH4O4S/c38-36(39)22-4-6-24-26(16-22)30-18-32-28(24)34-12-8-20(9-13-34)2-1-3-21-10-14-35(15-11-21)29-25-7-5-23(37(40)41)17-27(25)31-19-33-29;2*1-5-6(2,3)4/h4-7,16-21H,1-3,8-15H2;2*1H3,(H,2,3,4).

What are the key properties of methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline?

methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline has a molecular weight of 780.84 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline is sourced from PubChem (CID 45049598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).