5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate

C44H62N6O22 — CID 145497160

About 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate

5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate (PubChem CID 145497160) has the molecular formula C44H62N6O22 and a molecular weight of 1027.00 g/mol. Its IUPAC name is 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate
• PubChem CID: 145497160
• Molecular Formula: C44H62N6O22
• Molecular Weight: 1027.00 g/mol
• Exact Mass: 1026.39
• IUPAC Name: 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC(OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C3OC3CCC(Oc4ccccc4)CC3)cc21
• InChI: InChI=1S/C44H62N6O22/c1-61-22-9-20-45-21-25-62-39-19-14-32(26-38(39)45)29-65-40-27-46(43(51)63-23-7-5-12-36(71-49(57)58)30-66-47(53)54)28-41(42(40)69-35-17-15-34(16-18-35)68-33-10-3-2-4-11-33)70-44(52)64-24-8-6-13-37(72-50(59)60)31-67-48(55)56/h2-4,10-11,14,19,26,34-37,40-42H,5-9,12-13,15-18,20-25,27-31H2,1H3
• InChIKey: BWIYOOGJWLZNLZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 323.94 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.00
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate?

The IUPAC name of 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate (CID 145497160) is 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate.

What is the SMILES notation for 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate?

The canonical SMILES for 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC(OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])C3OC3CCC(Oc4ccccc4)CC3)cc21.

What is the InChIKey of 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate?

The InChIKey is BWIYOOGJWLZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O22/c1-61-22-9-20-45-21-25-62-39-19-14-32(26-38(39)45)29-65-40-27-46(43(51)63-23-7-5-12-36(71-49(57)58)30-66-47(53)54)28-41(42(40)69-35-17-15-34(16-18-35)68-33-10-3-2-4-11-33)70-44(52)64-24-8-6-13-37(72-50(59)60)31-67-48(55)56/h2-4,10-11,14,19,26,34-37,40-42H,5-9,12-13,15-18,20-25,27-31H2,1H3.

What are the key properties of 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate?

5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate has a molecular weight of 1027.00 g/mol, XLogP of 5.47, 32 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dinitrooxyhexyl 3-(5,6-dinitrooxyhexoxycarbonyloxy)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 145497160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).