8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride

C27H59Cl3N4O — CID 10303159

IUPAC8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCCNCCCN1.Cl.Cl.Cl
InChIInChI=1S/C27H56N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-13-18-26-25-27(32)31-24-17-22-29-20-15-12-14-19-28-21-16-23-30-26;;;/h26,28-30H,2-25H2,1H3,(H,31,32);3*1H
InChIKeyDAENOMDPIFIRSS-UHFFFAOYSA-N
MW562.16 g/mol
LogP6.56
Rot. Bonds12

About 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride

8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride (PubChem CID 10303159) has the molecular formula C27H59Cl3N4O and a molecular weight of 562.16 g/mol. Its IUPAC name is 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride.

Molecular Properties

Compound Name8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
PubChem CID10303159
Molecular FormulaC27H59Cl3N4O
Molecular Weight562.16 g/mol
Exact Mass560.38
IUPAC Name8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCCNCCCN1.Cl.Cl.Cl
InChIInChI=1S/C27H56N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-13-18-26-25-27(32)31-24-17-22-29-20-15-12-14-19-28-21-16-23-30-26;;;/h26,28-30H,2-25H2,1H3,(H,31,32);3*1H
InChIKeyDAENOMDPIFIRSS-UHFFFAOYSA-N
XLogP6.56
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptyl-1,5-diazonan-2-one
CID 10988412
8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
CID 129014122
azonan-2-one;6-heptylpiperidin-2-one
CID 70430159
2-methyl-1,5,9-triazacyclotridecan-4-one
CID 70839277
2-heptadecylazepane
CID 4009189
2-tetradecylpiperidine
CID 151771246
(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
CID 11454420
(2S)-2-hexylpyrrolidine
CID 7047826
hexadecane;pyrrolidin-2-one
CID 158475613
1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane
CID 144667876
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442

Frequently Asked Questions

What is the IUPAC name of 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride?
The IUPAC name of 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride (CID 10303159) is 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride.
What is the SMILES notation for 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride?
The canonical SMILES for 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride is CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCCNCCCN1.Cl.Cl.Cl.
What is the InChIKey of 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride?
The InChIKey is DAENOMDPIFIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-13-18-26-25-27(32)31-24-17-22-29-20-15-12-14-19-28-21-16-23-30-26;;;/h26,28-30H,2-25H2,1H3,(H,31,32);3*1H.
What are the key properties of 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride?
8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride has a molecular weight of 562.16 g/mol, XLogP of 6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride is sourced from PubChem (CID 10303159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).