4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide

C26H32N4O8 — CID 11685139

IUPAC4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide
SMILESC[N+](C)([O-])C1COCC1Nc1ccc(NC2COCC2[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H32N4O8/c1-29(2,35)17-11-37-9-15(17)27-13-5-6-14(28-16-10-38-12-18(16)30(3,4)36)22-21(13)25(33)23-19(31)7-8-20(32)24(23)26(22)34/h5-8,15-18,27-28,31-32H,9-12H2,1-4H3
InChIKeySJEZNRHRMWTTDJ-UHFFFAOYSA-N
MW528.56 g/mol
LogP1.38
Rot. Bonds6

About 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide

4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide (PubChem CID 11685139) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide.

Molecular Properties

Compound Name4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide
PubChem CID11685139
Molecular FormulaC26H32N4O8
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Name4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide
SMILESC[N+](C)([O-])C1COCC1Nc1ccc(NC2COCC2[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C26H32N4O8/c1-29(2,35)17-11-37-9-15(17)27-13-5-6-14(28-16-10-38-12-18(16)30(3,4)36)22-21(13)25(33)23-19(31)7-8-20(32)24(23)26(22)34/h5-8,15-18,27-28,31-32H,9-12H2,1-4H3
InChIKeySJEZNRHRMWTTDJ-UHFFFAOYSA-N
XLogP1.38
TPSA163.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide?
The IUPAC name of 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide (CID 11685139) is 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide.
What is the SMILES notation for 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide?
The canonical SMILES for 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide is C[N+](C)([O-])C1COCC1Nc1ccc(NC2COCC2[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide?
The InChIKey is SJEZNRHRMWTTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-29(2,35)17-11-37-9-15(17)27-13-5-6-14(28-16-10-38-12-18(16)30(3,4)36)22-21(13)25(33)23-19(31)7-8-20(32)24(23)26(22)34/h5-8,15-18,27-28,31-32H,9-12H2,1-4H3.
What are the key properties of 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide?
4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide has a molecular weight of 528.56 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide is sourced from PubChem (CID 11685139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).