N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide

C37H41NO9 — CID 158938253

IUPACN-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CC1=CC(=O)C(=O)C=C1)C(=O)NC(CC1=CC(=O)C(=O)C=C1)C(=O)CC(CC1=CC(=O)C(=O)C=C1)C(=O)C(C)(C)C
InChIInChI=1S/C37H41NO9/c1-36(2,3)20-25(14-22-8-11-28(40)32(44)17-22)35(47)38-26(15-23-9-12-29(41)33(45)18-23)30(42)19-24(34(46)37(4,5)6)13-21-7-10-27(39)31(43)16-21/h7-12,16-18,24-26H,13-15,19-20H2,1-6H3,(H,38,47)
InChIKeyWIJSBULAYHZAKG-UHFFFAOYSA-N
MW643.73 g/mol
LogP3.79
Rot. Bonds13

About N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide

N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide (PubChem CID 158938253) has the molecular formula C37H41NO9 and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide
PubChem CID158938253
Molecular FormulaC37H41NO9
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC NameN-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CC1=CC(=O)C(=O)C=C1)C(=O)NC(CC1=CC(=O)C(=O)C=C1)C(=O)CC(CC1=CC(=O)C(=O)C=C1)C(=O)C(C)(C)C
InChIInChI=1S/C37H41NO9/c1-36(2,3)20-25(14-22-8-11-28(40)32(44)17-22)35(47)38-26(15-23-9-12-29(41)33(45)18-23)30(42)19-24(34(46)37(4,5)6)13-21-7-10-27(39)31(43)16-21/h7-12,16-18,24-26H,13-15,19-20H2,1-6H3,(H,38,47)
InChIKeyWIJSBULAYHZAKG-UHFFFAOYSA-N
XLogP3.79
TPSA165.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide?
The IUPAC name of N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide (CID 158938253) is N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide is CC(C)(C)CC(CC1=CC(=O)C(=O)C=C1)C(=O)NC(CC1=CC(=O)C(=O)C=C1)C(=O)CC(CC1=CC(=O)C(=O)C=C1)C(=O)C(C)(C)C.
What is the InChIKey of N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide?
The InChIKey is WIJSBULAYHZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO9/c1-36(2,3)20-25(14-22-8-11-28(40)32(44)17-22)35(47)38-26(15-23-9-12-29(41)33(45)18-23)30(42)19-24(34(46)37(4,5)6)13-21-7-10-27(39)31(43)16-21/h7-12,16-18,24-26H,13-15,19-20H2,1-6H3,(H,38,47).
What are the key properties of N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide?
N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide has a molecular weight of 643.73 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 158938253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).