2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide

C39H57N3O6S2 — CID 59355222

IUPAC2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide
SMILESCN(C)CCCN(C1CCC(C(C)(C)C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC3CCC(C(C)(C)C)CC3)ccc1C2=O
InChIInChI=1S/C39H57N3O6S2/c1-38(2,3)26-10-14-28(15-11-26)40-49(45,46)30-18-20-32-34(24-30)37(44)35-25-31(19-21-33(35)36(32)43)50(47,48)42(23-9-22-41(7)8)29-16-12-27(13-17-29)39(4,5)6/h18-21,24-29,40H,9-17,22-23H2,1-8H3
InChIKeyONNNBRKSVHPYEA-UHFFFAOYSA-N
MW728.03 g/mol
LogP6.89
Rot. Bonds10

About 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide

2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide (PubChem CID 59355222) has the molecular formula C39H57N3O6S2 and a molecular weight of 728.03 g/mol. Its IUPAC name is 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide
PubChem CID59355222
Molecular FormulaC39H57N3O6S2
Molecular Weight728.03 g/mol
Exact Mass727.37
IUPAC Name2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide
SMILESCN(C)CCCN(C1CCC(C(C)(C)C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC3CCC(C(C)(C)C)CC3)ccc1C2=O
InChIInChI=1S/C39H57N3O6S2/c1-38(2,3)26-10-14-28(15-11-26)40-49(45,46)30-18-20-32-34(24-30)37(44)35-25-31(19-21-33(35)36(32)43)50(47,48)42(23-9-22-41(7)8)29-16-12-27(13-17-29)39(4,5)6/h18-21,24-29,40H,9-17,22-23H2,1-8H3
InChIKeyONNNBRKSVHPYEA-UHFFFAOYSA-N
XLogP6.89
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The IUPAC name of 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide (CID 59355222) is 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide.
What is the SMILES notation for 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The canonical SMILES for 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide is CN(C)CCCN(C1CCC(C(C)(C)C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC3CCC(C(C)(C)C)CC3)ccc1C2=O.
What is the InChIKey of 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide?
The InChIKey is ONNNBRKSVHPYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N3O6S2/c1-38(2,3)26-10-14-28(15-11-26)40-49(45,46)30-18-20-32-34(24-30)37(44)35-25-31(19-21-33(35)36(32)43)50(47,48)42(23-9-22-41(7)8)29-16-12-27(13-17-29)39(4,5)6/h18-21,24-29,40H,9-17,22-23H2,1-8H3.
What are the key properties of 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide?
2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide has a molecular weight of 728.03 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide is sourced from PubChem (CID 59355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).