8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one

C54H110N8O2 — CID 129014122

IUPAC8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
SMILESCCCCCCCCCCCC(CCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1)CC1CC(=O)NCCCNCCCCCNCCCN1
InChIInChI=1S/C54H110N8O2/c1-2-3-4-5-6-11-14-17-21-32-50(47-52-49-54(64)62-46-30-41-56-36-25-20-24-35-55-40-29-44-60-52)33-22-18-15-12-9-7-8-10-13-16-19-23-34-51-48-53(63)61-45-31-42-58-38-27-26-37-57-39-28-43-59-51/h50-52,55-60H,2-49H2,1H3,(H,61,63)(H,62,64)
InChIKeyDLEAGLOTZCQIGI-UHFFFAOYSA-N
MW903.53 g/mol
LogP10.20
Rot. Bonds27

About 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one

8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one (PubChem CID 129014122) has the molecular formula C54H110N8O2 and a molecular weight of 903.53 g/mol. Its IUPAC name is 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one.

Molecular Properties

Compound Name8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
PubChem CID129014122
Molecular FormulaC54H110N8O2
Molecular Weight903.53 g/mol
Exact Mass902.88
IUPAC Name8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
SMILESCCCCCCCCCCCC(CCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1)CC1CC(=O)NCCCNCCCCCNCCCN1
InChIInChI=1S/C54H110N8O2/c1-2-3-4-5-6-11-14-17-21-32-50(47-52-49-54(64)62-46-30-41-56-36-25-20-24-35-55-40-29-44-60-52)33-22-18-15-12-9-7-8-10-13-16-19-23-34-51-48-53(63)61-45-31-42-58-38-27-26-37-57-39-28-43-59-51/h50-52,55-60H,2-49H2,1H3,(H,61,63)(H,62,64)
InChIKeyDLEAGLOTZCQIGI-UHFFFAOYSA-N
XLogP10.20
TPSA130.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.53
LogP ≤ 510.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one with MolForge

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Related Compounds

8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
CID 10303159
4-heptyl-1,5-diazonan-2-one
CID 10988412
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
hexadecane;pyrrolidin-2-one
CID 158475613
(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
(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one
CID 91602626
1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one
CID 73107984
3-ethylnonanoic acid;piperidine
CID 175583791

Frequently Asked Questions

What is the IUPAC name of 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one?
The IUPAC name of 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one (CID 129014122) is 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one.
What is the SMILES notation for 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one?
The canonical SMILES for 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one is CCCCCCCCCCCC(CCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1)CC1CC(=O)NCCCNCCCCCNCCCN1.
What is the InChIKey of 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one?
The InChIKey is DLEAGLOTZCQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110N8O2/c1-2-3-4-5-6-11-14-17-21-32-50(47-52-49-54(64)62-46-30-41-56-36-25-20-24-35-55-40-29-44-60-52)33-22-18-15-12-9-7-8-10-13-16-19-23-34-51-48-53(63)61-45-31-42-58-38-27-26-37-57-39-28-43-59-51/h50-52,55-60H,2-49H2,1H3,(H,61,63)(H,62,64).
What are the key properties of 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one?
8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one has a molecular weight of 903.53 g/mol, XLogP of 10.20, 27 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one is sourced from PubChem (CID 129014122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).