[4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium

C47H48N2O12+2 — CID 134972397

About [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium

[4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium (PubChem CID 134972397) has the molecular formula C47H48N2O12+2 and a molecular weight of 832.90 g/mol. Its IUPAC name is [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium.

Molecular Properties

• Compound Name: [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium
• PubChem CID: 134972397
• Molecular Formula: C47H48N2O12+2
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.32
• IUPAC Name: [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium
• SMILES: [NH3+]C1CCC(C(=O)OC(CCCC(OC(=O)C2CCC([NH3+])CC2)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)CC1
• InChI: InChI=1S/C47H46N2O12/c48-24-16-12-22(13-17-24)46(58)60-34(30-20-32(50)36-38(44(30)56)42(54)28-8-3-1-6-26(28)40(36)52)10-5-11-35(61-47(59)23-14-18-25(49)19-15-23)31-21-33(51)37-39(45(31)57)43(55)29-9-4-2-7-27(29)41(37)53/h1-4,6-9,20-25,34-35,50-51,56-57H,5,10-19,48-49H2/p+2
• InChIKey: GQFHUMMRCIWACH-UHFFFAOYSA-P
• XLogP: 4.70
• TPSA: 257.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium?

The IUPAC name of [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium (CID 134972397) is [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium.

What is the SMILES notation for [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium?

The canonical SMILES for [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium is [NH3+]C1CCC(C(=O)OC(CCCC(OC(=O)C2CCC([NH3+])CC2)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)CC1.

What is the InChIKey of [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium?

The InChIKey is GQFHUMMRCIWACH-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H46N2O12/c48-24-16-12-22(13-17-24)46(58)60-34(30-20-32(50)36-38(44(30)56)42(54)28-8-3-1-6-26(28)40(36)52)10-5-11-35(61-47(59)23-14-18-25(49)19-15-23)31-21-33(51)37-39(45(31)57)43(55)29-9-4-2-7-27(29)41(37)53/h1-4,6-9,20-25,34-35,50-51,56-57H,5,10-19,48-49H2/p+2.

What are the key properties of [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium?

[4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium has a molecular weight of 832.90 g/mol, XLogP of 4.70, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium is sourced from PubChem (CID 134972397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).