(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide

C32H46BrNO5 — CID 71456332

IUPAC(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C32H45NO5.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-33(2,3)22-23-18-25-29(27(34)19-23)32(37)30-26(31(25)36)20-24(38-4)21-28(30)35;/h18-21H,5-17,22H2,1-4H3,(H-,34,35,37);1H
InChIKeyJKCHUMUYFIYFJW-UHFFFAOYSA-N
MW604.63 g/mol
LogP4.16
Rot. Bonds16

About (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide

(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide (PubChem CID 71456332) has the molecular formula C32H46BrNO5 and a molecular weight of 604.63 g/mol. Its IUPAC name is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide.

Molecular Properties

Compound Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide
PubChem CID71456332
Molecular FormulaC32H46BrNO5
Molecular Weight604.63 g/mol
Exact Mass603.26
IUPAC Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C32H45NO5.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-33(2,3)22-23-18-25-29(27(34)19-23)32(37)30-26(31(25)36)20-24(38-4)21-28(30)35;/h18-21H,5-17,22H2,1-4H3,(H-,34,35,37);1H
InChIKeyJKCHUMUYFIYFJW-UHFFFAOYSA-N
XLogP4.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide?
The IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide (CID 71456332) is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide.
What is the SMILES notation for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide?
The canonical SMILES for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-].
What is the InChIKey of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide?
The InChIKey is JKCHUMUYFIYFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO5.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-33(2,3)22-23-18-25-29(27(34)19-23)32(37)30-26(31(25)36)20-24(38-4)21-28(30)35;/h18-21H,5-17,22H2,1-4H3,(H-,34,35,37);1H.
What are the key properties of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide?
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide has a molecular weight of 604.63 g/mol, XLogP of 4.16, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide is sourced from PubChem (CID 71456332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).