6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide

C41H51N3O6 — CID 10101092

IUPAC6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide
SMILESCC1=C(CCCCCC(=O)NCCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H51N3O6/c1-28-30(40(49)34-20-11-9-18-32(34)38(28)47)16-5-3-7-22-36(45)43-26-14-13-24-42-25-15-27-44-37(46)23-8-4-6-17-31-29(2)39(48)33-19-10-12-21-35(33)41(31)50/h9-12,18-21,42H,3-8,13-17,22-27H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyJCXBGBYHJIAXJG-UHFFFAOYSA-N
MW681.87 g/mol
LogP6.67
Rot. Bonds21

About 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide

6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide (PubChem CID 10101092) has the molecular formula C41H51N3O6 and a molecular weight of 681.87 g/mol. Its IUPAC name is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide.

Molecular Properties

Compound Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide
PubChem CID10101092
Molecular FormulaC41H51N3O6
Molecular Weight681.87 g/mol
Exact Mass681.38
IUPAC Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide
SMILESCC1=C(CCCCCC(=O)NCCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H51N3O6/c1-28-30(40(49)34-20-11-9-18-32(34)38(28)47)16-5-3-7-22-36(45)43-26-14-13-24-42-25-15-27-44-37(46)23-8-4-6-17-31-29(2)39(48)33-19-10-12-21-35(33)41(31)50/h9-12,18-21,42H,3-8,13-17,22-27H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyJCXBGBYHJIAXJG-UHFFFAOYSA-N
XLogP6.67
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide?
The IUPAC name of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide (CID 10101092) is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide.
What is the SMILES notation for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide?
The canonical SMILES for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide is CC1=C(CCCCCC(=O)NCCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide?
The InChIKey is JCXBGBYHJIAXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O6/c1-28-30(40(49)34-20-11-9-18-32(34)38(28)47)16-5-3-7-22-36(45)43-26-14-13-24-42-25-15-27-44-37(46)23-8-4-6-17-31-29(2)39(48)33-19-10-12-21-35(33)41(31)50/h9-12,18-21,42H,3-8,13-17,22-27H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide?
6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide has a molecular weight of 681.87 g/mol, XLogP of 6.67, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoylamino]propylamino]butyl]hexanamide is sourced from PubChem (CID 10101092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).