bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium

C40H62NO11+ — CID 90097577

IUPACbis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC(C)O[N+](=O)OC(C)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O
InChIInChI=1S/C40H62NO11/c1-27(23-19-15-11-9-13-17-21-25-31-29(3)33(42)37(47-5)39(49-7)35(31)44)51-41(46)52-28(2)24-20-16-12-10-14-18-22-26-32-30(4)34(43)38(48-6)40(50-8)36(32)45/h27-28H,9-26H2,1-8H3/q+1
InChIKeyKSNHCDHRLMCDST-UHFFFAOYSA-N
MW732.93 g/mol
LogP8.37
Rot. Bonds28

About bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium

bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium (PubChem CID 90097577) has the molecular formula C40H62NO11+ and a molecular weight of 732.93 g/mol. Its IUPAC name is bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium.

Molecular Properties

Compound Namebis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
PubChem CID90097577
Molecular FormulaC40H62NO11+
Molecular Weight732.93 g/mol
Exact Mass732.43
IUPAC Namebis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC(C)O[N+](=O)OC(C)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O
InChIInChI=1S/C40H62NO11/c1-27(23-19-15-11-9-13-17-21-25-31-29(3)33(42)37(47-5)39(49-7)35(31)44)51-41(46)52-28(2)24-20-16-12-10-14-18-22-26-32-30(4)34(43)38(48-6)40(50-8)36(32)45/h27-28H,9-26H2,1-8H3/q+1
InChIKeyKSNHCDHRLMCDST-UHFFFAOYSA-N
XLogP8.37
TPSA143.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
CID 57193030
di(octan-2-yloxy)-oxoazanium
CID 57229346
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
CID 13385982
CID 88563660
CID 88563660
di(heptan-2-yloxy)-oxoazanium
CID 57155289
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129

Frequently Asked Questions

What is the IUPAC name of bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium?
The IUPAC name of bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium (CID 90097577) is bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium.
What is the SMILES notation for bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium?
The canonical SMILES for bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium is COC1=C(OC)C(=O)C(CCCCCCCCCC(C)O[N+](=O)OC(C)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O.
What is the InChIKey of bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium?
The InChIKey is KSNHCDHRLMCDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62NO11/c1-27(23-19-15-11-9-13-17-21-25-31-29(3)33(42)37(47-5)39(49-7)35(31)44)51-41(46)52-28(2)24-20-16-12-10-14-18-22-26-32-30(4)34(43)38(48-6)40(50-8)36(32)45/h27-28H,9-26H2,1-8H3/q+1.
What are the key properties of bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium?
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium has a molecular weight of 732.93 g/mol, XLogP of 8.37, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium is sourced from PubChem (CID 90097577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).