2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide

C40H64N4O6S2 — CID 57099800

IUPAC2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCC(C)CCN(CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCC(C)C)CCC(C)C)cc1C2=O)CCC(C)C
InChIInChI=1S/C40H64N4O6S2/c1-29(2)15-23-43(24-16-30(3)4)21-9-19-41-51(47,48)33-11-13-35-37(27-33)39(45)36-14-12-34(28-38(36)40(35)46)52(49,50)42-20-10-22-44(25-17-31(5)6)26-18-32(7)8/h11-14,27-32,41-42H,9-10,15-26H2,1-8H3
InChIKeyNZTICEBJVAWHGQ-UHFFFAOYSA-N
MW761.11 g/mol
LogP6.59
Rot. Bonds24

About 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide

2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide (PubChem CID 57099800) has the molecular formula C40H64N4O6S2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide.

Molecular Properties

Compound Name2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide
PubChem CID57099800
Molecular FormulaC40H64N4O6S2
Molecular Weight761.11 g/mol
Exact Mass760.43
IUPAC Name2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCC(C)CCN(CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCC(C)C)CCC(C)C)cc1C2=O)CCC(C)C
InChIInChI=1S/C40H64N4O6S2/c1-29(2)15-23-43(24-16-30(3)4)21-9-19-41-51(47,48)33-11-13-35-37(27-33)39(45)36-14-12-34(28-38(36)40(35)46)52(49,50)42-20-10-22-44(25-17-31(5)6)26-18-32(7)8/h11-14,27-32,41-42H,9-10,15-26H2,1-8H3
InChIKeyNZTICEBJVAWHGQ-UHFFFAOYSA-N
XLogP6.59
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The IUPAC name of 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide (CID 57099800) is 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide.
What is the SMILES notation for 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The canonical SMILES for 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide is CC(C)CCN(CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCC(C)C)CCC(C)C)cc1C2=O)CCC(C)C.
What is the InChIKey of 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The InChIKey is NZTICEBJVAWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N4O6S2/c1-29(2)15-23-43(24-16-30(3)4)21-9-19-41-51(47,48)33-11-13-35-37(27-33)39(45)36-14-12-34(28-38(36)40(35)46)52(49,50)42-20-10-22-44(25-17-31(5)6)26-18-32(7)8/h11-14,27-32,41-42H,9-10,15-26H2,1-8H3.
What are the key properties of 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide has a molecular weight of 761.11 g/mol, XLogP of 6.59, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[3-[bis(3-methylbutyl)amino]propyl]-9,10-dioxoanthracene-2,6-disulfonamide is sourced from PubChem (CID 57099800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).