dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium

C28H38NO5+ — CID 70689102

IUPACdimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
SMILESCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O
InChIInChI=1S/C28H38NO5/c1-7-8-9-10-11-12-13-29(2,3)18-19-14-21-25(23(15-19)33-5)28(31)26-22(27(21)30)16-20(32-4)17-24(26)34-6/h14-17H,7-13,18H2,1-6H3/q+1
InChIKeyYJRMIQLQNKXDPS-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.42
Rot. Bonds12

About dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium

dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium (PubChem CID 70689102) has the molecular formula C28H38NO5+ and a molecular weight of 468.61 g/mol. Its IUPAC name is dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
PubChem CID70689102
Molecular FormulaC28H38NO5+
Molecular Weight468.61 g/mol
Exact Mass468.27
IUPAC Namedimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
SMILESCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O
InChIInChI=1S/C28H38NO5/c1-7-8-9-10-11-12-13-29(2,3)18-19-14-21-25(23(15-19)33-5)28(31)26-22(27(21)30)16-20(32-4)17-24(26)34-6/h14-17H,7-13,18H2,1-6H3/q+1
InChIKeyYJRMIQLQNKXDPS-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
CID 71460048
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
CID 71461748
dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71503915
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
CID 71506468
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720

Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium?
The IUPAC name of dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium (CID 70689102) is dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium.
What is the SMILES notation for dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium?
The canonical SMILES for dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium is CCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.
What is the InChIKey of dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium?
The InChIKey is YJRMIQLQNKXDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38NO5/c1-7-8-9-10-11-12-13-29(2,3)18-19-14-21-25(23(15-19)33-5)28(31)26-22(27(21)30)16-20(32-4)17-24(26)34-6/h14-17H,7-13,18H2,1-6H3/q+1.
What are the key properties of dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium?
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium has a molecular weight of 468.61 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium is sourced from PubChem (CID 70689102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).