8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione

C45H61NO4S — CID 20631102

IUPAC8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione
SMILES[C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C45H61NO4S/c1-33(2)31-38-17-21-40(22-18-38)43(8,36(6)47)27-11-13-29-45(46-10,51(49,50)42-25-15-35(5)16-26-42)30-14-12-28-44(9,37(7)48)41-23-19-39(20-24-41)32-34(3)4/h15-26,33-34H,11-14,27-32H2,1-9H3
InChIKeyMAAIUWDFJYYXEH-UHFFFAOYSA-N
MW712.05 g/mol
LogP11.00
Rot. Bonds20

About 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione

8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione (PubChem CID 20631102) has the molecular formula C45H61NO4S and a molecular weight of 712.05 g/mol. Its IUPAC name is 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione.

Molecular Properties

Compound Name8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione
PubChem CID20631102
Molecular FormulaC45H61NO4S
Molecular Weight712.05 g/mol
Exact Mass711.43
IUPAC Name8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione
SMILES[C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C45H61NO4S/c1-33(2)31-38-17-21-40(22-18-38)43(8,36(6)47)27-11-13-29-45(46-10,51(49,50)42-25-15-35(5)16-26-42)30-14-12-28-44(9,37(7)48)41-23-19-39(20-24-41)32-34(3)4/h15-26,33-34H,11-14,27-32H2,1-9H3
InChIKeyMAAIUWDFJYYXEH-UHFFFAOYSA-N
XLogP11.00
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione?
The IUPAC name of 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione (CID 20631102) is 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione.
What is the SMILES notation for 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione?
The canonical SMILES for 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione is [C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(C)=O)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione?
The InChIKey is MAAIUWDFJYYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61NO4S/c1-33(2)31-38-17-21-40(22-18-38)43(8,36(6)47)27-11-13-29-45(46-10,51(49,50)42-25-15-35(5)16-26-42)30-14-12-28-44(9,37(7)48)41-23-19-39(20-24-41)32-34(3)4/h15-26,33-34H,11-14,27-32H2,1-9H3.
What are the key properties of 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione?
8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione has a molecular weight of 712.05 g/mol, XLogP of 11.00, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione is sourced from PubChem (CID 20631102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).