bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

C40H44N2O10S2 — CID 21408147

IUPACbis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/2C14H8O5S.C12H30N2/c2*15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-13(2,3)11-9-7-8-10-12-14(4,5)6/h2*1-7H,(H,17,18,19);7-12H2,1-6H3/q;;+2/p-2
InChIKeyPYNVKABIWAVIIC-UHFFFAOYSA-L
MW776.93 g/mol
LogP4.69
Rot. Bonds9

About bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium (PubChem CID 21408147) has the molecular formula C40H44N2O10S2 and a molecular weight of 776.93 g/mol. Its IUPAC name is bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

Molecular Properties

Compound Namebis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
PubChem CID21408147
Molecular FormulaC40H44N2O10S2
Molecular Weight776.93 g/mol
Exact Mass776.24
IUPAC Namebis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILESC[N+](C)(C)CCCCCC[N+](C)(C)C.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/2C14H8O5S.C12H30N2/c2*15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-13(2,3)11-9-7-8-10-12-14(4,5)6/h2*1-7H,(H,17,18,19);7-12H2,1-6H3/q;;+2/p-2
InChIKeyPYNVKABIWAVIIC-UHFFFAOYSA-L
XLogP4.69
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.93
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The IUPAC name of bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium (CID 21408147) is bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.
What is the SMILES notation for bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The canonical SMILES for bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium is C[N+](C)(C)CCCCCC[N+](C)(C)C.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
The InChIKey is PYNVKABIWAVIIC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H8O5S.C12H30N2/c2*15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-13(2,3)11-9-7-8-10-12-14(4,5)6/h2*1-7H,(H,17,18,19);7-12H2,1-6H3/q;;+2/p-2.
What are the key properties of bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium?
bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium has a molecular weight of 776.93 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium is sourced from PubChem (CID 21408147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).