4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride

C28H63Cl4N5O — CID 10232906

IUPAC4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCNCCCN1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H59N5O.4ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-27-26-28(34)33-25-16-23-31-21-14-19-29-18-13-20-30-22-15-24-32-27;;;;/h27,29-32H,2-26H2,1H3,(H,33,34);4*1H
InChIKeyHDGMATYOSIXVJA-UHFFFAOYSA-N
MW627.66 g/mol
LogP6.18
Rot. Bonds12

About 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride

4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride (PubChem CID 10232906) has the molecular formula C28H63Cl4N5O and a molecular weight of 627.66 g/mol. Its IUPAC name is 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride.

Molecular Properties

Compound Name4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride
PubChem CID10232906
Molecular FormulaC28H63Cl4N5O
Molecular Weight627.66 g/mol
Exact Mass625.38
IUPAC Name4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCNCCCN1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H59N5O.4ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-27-26-28(34)33-25-16-23-31-21-14-19-29-18-13-20-30-22-15-24-32-27;;;;/h27,29-32H,2-26H2,1H3,(H,33,34);4*1H
InChIKeyHDGMATYOSIXVJA-UHFFFAOYSA-N
XLogP6.18
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride?
The IUPAC name of 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride (CID 10232906) is 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride.
What is the SMILES notation for 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride?
The canonical SMILES for 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride is CCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCNCCCN1.Cl.Cl.Cl.Cl.
What is the InChIKey of 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride?
The InChIKey is HDGMATYOSIXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N5O.4ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-27-26-28(34)33-25-16-23-31-21-14-19-29-18-13-20-30-22-15-24-32-27;;;;/h27,29-32H,2-26H2,1H3,(H,33,34);4*1H.
What are the key properties of 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride?
4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride has a molecular weight of 627.66 g/mol, XLogP of 6.18, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecyl-1,5,9,13,17-pentazacycloicosan-2-one;tetrahydrochloride is sourced from PubChem (CID 10232906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).