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

C40H64N4O6S2 — CID 57023783

IUPAC2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCCCCCN(CCCCC)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCCCC)CCCCC)cc1C2=O
InChIInChI=1S/C40H64N4O6S2/c1-5-9-13-25-43(26-14-10-6-2)29-17-23-41-51(47,48)33-19-21-35-37(31-33)39(45)36-22-20-34(32-38(36)40(35)46)52(49,50)42-24-18-30-44(27-15-11-7-3)28-16-12-8-4/h19-22,31-32,41-42H,5-18,23-30H2,1-4H3
InChIKeyBYPFWMMDFKLTJT-UHFFFAOYSA-N
MW761.11 g/mol
LogP7.16
Rot. Bonds28

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

2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide (PubChem CID 57023783) has the molecular formula C40H64N4O6S2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide.

Molecular Properties

Compound Name2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide
PubChem CID57023783
Molecular FormulaC40H64N4O6S2
Molecular Weight761.11 g/mol
Exact Mass760.43
IUPAC Name2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCCCCCN(CCCCC)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCCCC)CCCCC)cc1C2=O
InChIInChI=1S/C40H64N4O6S2/c1-5-9-13-25-43(26-14-10-6-2)29-17-23-41-51(47,48)33-19-21-35-37(31-33)39(45)36-22-20-34(32-38(36)40(35)46)52(49,50)42-24-18-30-44(27-15-11-7-3)28-16-12-8-4/h19-22,31-32,41-42H,5-18,23-30H2,1-4H3
InChIKeyBYPFWMMDFKLTJT-UHFFFAOYSA-N
XLogP7.16
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 57.16
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-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The IUPAC name of 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide (CID 57023783) is 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide.
What is the SMILES notation for 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The canonical SMILES for 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide is CCCCCN(CCCCC)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NCCCN(CCCCC)CCCCC)cc1C2=O.
What is the InChIKey of 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
The InChIKey is BYPFWMMDFKLTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N4O6S2/c1-5-9-13-25-43(26-14-10-6-2)29-17-23-41-51(47,48)33-19-21-35-37(31-33)39(45)36-22-20-34(32-38(36)40(35)46)52(49,50)42-24-18-30-44(27-15-11-7-3)28-16-12-8-4/h19-22,31-32,41-42H,5-18,23-30H2,1-4H3.
What are the key properties of 2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide?
2-N,6-N-bis[3-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide has a molecular weight of 761.11 g/mol, XLogP of 7.16, 28 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-(dipentylamino)propyl]-9,10-dioxoanthracene-2,6-disulfonamide is sourced from PubChem (CID 57023783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).