N-[(heptanoylamino)pentasulfanyl]heptanamide

C14H28N2O2S5 — CID 139729502

IUPACN-[(heptanoylamino)pentasulfanyl]heptanamide
SMILESCCCCCCC(=O)NSSSSSNC(=O)CCCCCC
InChIInChI=1S/C14H28N2O2S5/c1-3-5-7-9-11-13(17)15-19-21-23-22-20-16-14(18)12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyBTTUZJVXYGSQIG-UHFFFAOYSA-N
MW416.73 g/mol
LogP6.32
Rot. Bonds16

About N-[(heptanoylamino)pentasulfanyl]heptanamide

N-[(heptanoylamino)pentasulfanyl]heptanamide (PubChem CID 139729502) has the molecular formula C14H28N2O2S5 and a molecular weight of 416.73 g/mol. Its IUPAC name is N-[(heptanoylamino)pentasulfanyl]heptanamide.

Molecular Properties

Compound NameN-[(heptanoylamino)pentasulfanyl]heptanamide
PubChem CID139729502
Molecular FormulaC14H28N2O2S5
Molecular Weight416.73 g/mol
Exact Mass416.08
IUPAC NameN-[(heptanoylamino)pentasulfanyl]heptanamide
SMILESCCCCCCC(=O)NSSSSSNC(=O)CCCCCC
InChIInChI=1S/C14H28N2O2S5/c1-3-5-7-9-11-13(17)15-19-21-23-22-20-16-14(18)12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyBTTUZJVXYGSQIG-UHFFFAOYSA-N
XLogP6.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(tridecanoylamino)tetrasulfanyl]tridecanamide
CID 139729518
N-[(tetradecanoylamino)tetrasulfanyl]tetradecanamide
CID 139729525
N-[(butanoylamino)tetrasulfanyl]butanamide
CID 139729508
N-decanoyldecanamide
CID 87914075
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-pentylicosanamide
CID 139961886
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-hexadecylhexanamide
CID 4953738
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of N-[(heptanoylamino)pentasulfanyl]heptanamide?
The IUPAC name of N-[(heptanoylamino)pentasulfanyl]heptanamide (CID 139729502) is N-[(heptanoylamino)pentasulfanyl]heptanamide.
What is the SMILES notation for N-[(heptanoylamino)pentasulfanyl]heptanamide?
The canonical SMILES for N-[(heptanoylamino)pentasulfanyl]heptanamide is CCCCCCC(=O)NSSSSSNC(=O)CCCCCC.
What is the InChIKey of N-[(heptanoylamino)pentasulfanyl]heptanamide?
The InChIKey is BTTUZJVXYGSQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S5/c1-3-5-7-9-11-13(17)15-19-21-23-22-20-16-14(18)12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[(heptanoylamino)pentasulfanyl]heptanamide?
N-[(heptanoylamino)pentasulfanyl]heptanamide has a molecular weight of 416.73 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(heptanoylamino)pentasulfanyl]heptanamide is sourced from PubChem (CID 139729502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).