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

C34H50BrNO5 — CID 70693311

IUPACdimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-]
InChIInChI=1S/C34H50NO5.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-35(2,3)24-25-20-27-31(29(21-25)39-5)34(37)32-28(33(27)36)22-26(38-4)23-30(32)40-6;/h20-23H,7-19,24H2,1-6H3;1H/q+1;/p-1
InChIKeyDJPMWLRWBVTIIQ-UHFFFAOYSA-M
MW632.68 g/mol
LogP4.77
Rot. Bonds18

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

dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide (PubChem CID 70693311) has the molecular formula C34H50BrNO5 and a molecular weight of 632.68 g/mol. Its IUPAC name is dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
PubChem CID70693311
Molecular FormulaC34H50BrNO5
Molecular Weight632.68 g/mol
Exact Mass631.29
IUPAC Namedimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-]
InChIInChI=1S/C34H50NO5.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-35(2,3)24-25-20-27-31(29(21-25)39-5)34(37)32-28(33(27)36)22-26(38-4)23-30(32)40-6;/h20-23H,7-19,24H2,1-6H3;1H/q+1;/p-1
InChIKeyDJPMWLRWBVTIIQ-UHFFFAOYSA-M
XLogP4.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 54.77
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-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
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-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide?
The IUPAC name of dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide (CID 70693311) is dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide.
What is the SMILES notation for dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide?
The canonical SMILES for dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide is CCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-].
What is the InChIKey of dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide?
The InChIKey is DJPMWLRWBVTIIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H50NO5.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-35(2,3)24-25-20-27-31(29(21-25)39-5)34(37)32-28(33(27)36)22-26(38-4)23-30(32)40-6;/h20-23H,7-19,24H2,1-6H3;1H/q+1;/p-1.
What are the key properties of dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide?
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide has a molecular weight of 632.68 g/mol, XLogP of 4.77, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide is sourced from PubChem (CID 70693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).