2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide

C36H40N4O6S2 — CID 46852630

IUPAC2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc1C2=O
InChIInChI=1S/C36H40N4O6S2/c1-37(2)19-21-39(25-27-11-7-5-8-12-27)47(43,44)29-15-17-31-33(23-29)36(42)34-24-30(16-18-32(34)35(31)41)48(45,46)40(22-20-38(3)4)26-28-13-9-6-10-14-28/h5-18,23-24H,19-22,25-26H2,1-4H3
InChIKeyVKNIXMBNUDYUAM-UHFFFAOYSA-N
MW688.87 g/mol
LogP3.97
Rot. Bonds14

About 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide

2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide (PubChem CID 46852630) has the molecular formula C36H40N4O6S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide
PubChem CID46852630
Molecular FormulaC36H40N4O6S2
Molecular Weight688.87 g/mol
Exact Mass688.24
IUPAC Name2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc1C2=O
InChIInChI=1S/C36H40N4O6S2/c1-37(2)19-21-39(25-27-11-7-5-8-12-27)47(43,44)29-15-17-31-33(23-29)36(42)34-24-30(16-18-32(34)35(31)41)48(45,46)40(22-20-38(3)4)26-28-13-9-6-10-14-28/h5-18,23-24H,19-22,25-26H2,1-4H3
InChIKeyVKNIXMBNUDYUAM-UHFFFAOYSA-N
XLogP3.97
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-Benzylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 16548266
[4-[4-[(3-Fluoro-2-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-phenylmethanone
CID 172434730
N-methyl-N-(4-(4-(2-methylallyl)piperazin-1-yl)-4-oxobutyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 16813378
2-((4-Benzylpiperazin-1-yl)sulfonyl)anthracene-9,10-dione
CID 16832110
N-benzyl-9,10-dioxo-N-phenyl-9,10-dihydroanthracene-2-sulfonamide
CID 16832112
Rmi 9576DA
CID 188217
N-benzyl-N-(2-hydroxyethyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 564113
2-(4-Methyl-piperazine-1-sulfonyl)-anthraquinone
CID 2838765
N-benzyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 7164287
[(6S)-1-(4-methylphenyl)sulfonyl-6-naphthalen-2-yl-3,6-dihydro-2H-pyridin-5-yl]-phenylmethanone
CID 139051733
[(4R,4aR)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone;[(4S,4aS)-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-4-yl]-naphthalen-1-ylmethanone
CID 139092716
2-[(2S,4R)-1,3-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylimidazolidin-4-yl]-1-phenylethanone
CID 139188298

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The IUPAC name of 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide (CID 46852630) is 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide.
What is the SMILES notation for 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The canonical SMILES for 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc1C2=O.
What is the InChIKey of 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The InChIKey is VKNIXMBNUDYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S2/c1-37(2)19-21-39(25-27-11-7-5-8-12-27)47(43,44)29-15-17-31-33(23-29)36(42)34-24-30(16-18-32(34)35(31)41)48(45,46)40(22-20-38(3)4)26-28-13-9-6-10-14-28/h5-18,23-24H,19-22,25-26H2,1-4H3.
What are the key properties of 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide?
2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide has a molecular weight of 688.87 g/mol, XLogP of 3.97, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-dibenzyl-2-N,7-N-bis[2-(dimethylamino)ethyl]-9,10-dioxoanthracene-2,7-disulfonamide is sourced from PubChem (CID 46852630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).