1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide

C44H74Br2N4O2 — CID 174052624

IUPAC1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
SMILESBr.Br.CCCCCCCCCC(CCCNc1ccc(NCCCC(CCCCCCCCC)N(C)C)c2c1C(=O)c1ccccc1C2=O)N(C)C
InChIInChI=1S/C44H72N4O2.2BrH/c1-7-9-11-13-15-17-19-25-35(47(3)4)27-23-33-45-39-31-32-40(42-41(39)43(49)37-29-21-22-30-38(37)44(42)50)46-34-24-28-36(48(5)6)26-20-18-16-14-12-10-8-2;;/h21-22,29-32,35-36,45-46H,7-20,23-28,33-34H2,1-6H3;2*1H
InChIKeyLWHUSFWNGLKWHI-UHFFFAOYSA-N
MW850.91 g/mol
LogP12.14
Rot. Bonds28

About 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide

1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide (PubChem CID 174052624) has the molecular formula C44H74Br2N4O2 and a molecular weight of 850.91 g/mol. Its IUPAC name is 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide.

Molecular Properties

Compound Name1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
PubChem CID174052624
Molecular FormulaC44H74Br2N4O2
Molecular Weight850.91 g/mol
Exact Mass848.42
IUPAC Name1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
SMILESBr.Br.CCCCCCCCCC(CCCNc1ccc(NCCCC(CCCCCCCCC)N(C)C)c2c1C(=O)c1ccccc1C2=O)N(C)C
InChIInChI=1S/C44H72N4O2.2BrH/c1-7-9-11-13-15-17-19-25-35(47(3)4)27-23-33-45-39-31-32-40(42-41(39)43(49)37-29-21-22-30-38(37)44(42)50)46-34-24-28-36(48(5)6)26-20-18-16-14-12-10-8-2;;/h21-22,29-32,35-36,45-46H,7-20,23-28,33-34H2,1-6H3;2*1H
InChIKeyLWHUSFWNGLKWHI-UHFFFAOYSA-N
XLogP12.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.91
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione
CID 67821962
N,N-dimethylicosan-5-amine
CID 19862397
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680
N,N-dimethyl-1-phenyltricosan-2-amine
CID 18949477
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide?
The IUPAC name of 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide (CID 174052624) is 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide.
What is the SMILES notation for 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide?
The canonical SMILES for 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide is Br.Br.CCCCCCCCCC(CCCNc1ccc(NCCCC(CCCCCCCCC)N(C)C)c2c1C(=O)c1ccccc1C2=O)N(C)C.
What is the InChIKey of 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide?
The InChIKey is LWHUSFWNGLKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N4O2.2BrH/c1-7-9-11-13-15-17-19-25-35(47(3)4)27-23-33-45-39-31-32-40(42-41(39)43(49)37-29-21-22-30-38(37)44(42)50)46-34-24-28-36(48(5)6)26-20-18-16-14-12-10-8-2;;/h21-22,29-32,35-36,45-46H,7-20,23-28,33-34H2,1-6H3;2*1H.
What are the key properties of 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide?
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide has a molecular weight of 850.91 g/mol, XLogP of 12.14, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide is sourced from PubChem (CID 174052624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).