2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine

C50H62Br2N2O10 — CID 158260503

IUPAC2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine
SMILESCOC(CCCCCc1ccc2c(c1)C(=O)c1ccc(NCCCCC(OC)OC)cc1C2=O)OC.COC(CCCCN)OC.O=C1c2ccc(Br)cc2C(=O)c2ccc(Br)cc21
InChIInChI=1S/C29H39NO6.C14H6Br2O2.C7H17NO2/c1-33-26(34-2)11-7-5-6-10-20-13-15-22-24(18-20)28(31)23-16-14-21(19-25(23)29(22)32)30-17-9-8-12-27(35-3)36-4;15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17;1-9-7(10-2)5-3-4-6-8/h13-16,18-19,26-27,30H,5-12,17H2,1-4H3;1-6H;7H,3-6,8H2,1-2H3
InChIKeyGHUVWXDVSGZDBN-UHFFFAOYSA-N
MW1010.86 g/mol
LogP10.11
Rot. Bonds22

About 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine

2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine (PubChem CID 158260503) has the molecular formula C50H62Br2N2O10 and a molecular weight of 1010.86 g/mol. Its IUPAC name is 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine.

Molecular Properties

Compound Name2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine
PubChem CID158260503
Molecular FormulaC50H62Br2N2O10
Molecular Weight1010.86 g/mol
Exact Mass1008.28
IUPAC Name2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine
SMILESCOC(CCCCCc1ccc2c(c1)C(=O)c1ccc(NCCCCC(OC)OC)cc1C2=O)OC.COC(CCCCN)OC.O=C1c2ccc(Br)cc2C(=O)c2ccc(Br)cc21
InChIInChI=1S/C29H39NO6.C14H6Br2O2.C7H17NO2/c1-33-26(34-2)11-7-5-6-10-20-13-15-22-24(18-20)28(31)23-16-14-21(19-25(23)29(22)32)30-17-9-8-12-27(35-3)36-4;15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17;1-9-7(10-2)5-3-4-6-8/h13-16,18-19,26-27,30H,5-12,17H2,1-4H3;1-6H;7H,3-6,8H2,1-2H3
InChIKeyGHUVWXDVSGZDBN-UHFFFAOYSA-N
XLogP10.11
TPSA161.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.86
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine with MolForge

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Related Compounds

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CID 22946784
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CID 163983045
2-octylanthracene-9,10-dione
CID 141254876
N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine
CID 174301576
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
N'-(3,4-dimethylphenyl)butane-1,4-diamine
CID 94253623
5-(5-aminopentylamino)-2-(4-butan-2-ylphenyl)isoindole-1,3-dione
CID 59230472
methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
CID 10406023
(2R)-2-amino-N-[3-[(9,10-dioxoanthracen-2-yl)amino]propyl]propanamide
CID 67666210
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
[4-(4-aminobutylamino)phenyl]methanol
CID 83962271

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine?
The IUPAC name of 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine (CID 158260503) is 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine.
What is the SMILES notation for 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine?
The canonical SMILES for 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine is COC(CCCCCc1ccc2c(c1)C(=O)c1ccc(NCCCCC(OC)OC)cc1C2=O)OC.COC(CCCCN)OC.O=C1c2ccc(Br)cc2C(=O)c2ccc(Br)cc21.
What is the InChIKey of 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine?
The InChIKey is GHUVWXDVSGZDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6.C14H6Br2O2.C7H17NO2/c1-33-26(34-2)11-7-5-6-10-20-13-15-22-24(18-20)28(31)23-16-14-21(19-25(23)29(22)32)30-17-9-8-12-27(35-3)36-4;15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17;1-9-7(10-2)5-3-4-6-8/h13-16,18-19,26-27,30H,5-12,17H2,1-4H3;1-6H;7H,3-6,8H2,1-2H3.
What are the key properties of 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine?
2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine has a molecular weight of 1010.86 g/mol, XLogP of 10.11, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine is sourced from PubChem (CID 158260503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).