1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane

C59H124N8O — CID 144667876

IUPAC1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane
SMILESCCCCCCCCCCCCCC1CCNCCCN(C)CCCCN(C)CCCN1C.CCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C30H62N4O.C29H62N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)31-22-19-25-32(2)23-17-18-24-33(3)26-20-27-34(29)4;1-5-6-7-8-9-10-11-12-13-14-15-20-29-21-23-30-22-18-26-31(2)24-16-17-25-32(3)27-19-28-33(29)4/h29H,5-28H2,1-4H3,(H,31,35);29-30H,5-28H2,1-4H3
InChIKeyIGFKROJNUDGLPK-UHFFFAOYSA-N
MW961.70 g/mol
LogP12.73
Rot. Bonds25

About 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane

1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane (PubChem CID 144667876) has the molecular formula C59H124N8O and a molecular weight of 961.70 g/mol. Its IUPAC name is 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane.

Molecular Properties

Compound Name1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane
PubChem CID144667876
Molecular FormulaC59H124N8O
Molecular Weight961.70 g/mol
Exact Mass960.99
IUPAC Name1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane
SMILESCCCCCCCCCCCCCC1CCNCCCN(C)CCCCN(C)CCCN1C.CCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C30H62N4O.C29H62N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)31-22-19-25-32(2)23-17-18-24-33(3)26-20-27-34(29)4;1-5-6-7-8-9-10-11-12-13-14-15-20-29-21-23-30-22-18-26-31(2)24-16-17-25-32(3)27-19-28-33(29)4/h29H,5-28H2,1-4H3,(H,31,35);29-30H,5-28H2,1-4H3
InChIKeyIGFKROJNUDGLPK-UHFFFAOYSA-N
XLogP12.73
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.70
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane with MolForge

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Related Compounds

(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 101095919
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 142113332
1-methyl-2-tetradecylpyrrolidine
CID 24796983
3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine
CID 58260312
8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
CID 10303159
4-methyl-15-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 68994804
4-heptyl-1,5-diazonan-2-one
CID 10988412
(4R)-1-[4-[(4S)-4-[(2R)-2-hydroxyheptyl]-5-methyl-2-oxo-1,5-diazocan-1-yl]butyl]-5-methyl-4-pentyl-1,5-diazocan-2-one
CID 71514654
8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
CID 129014122
hexadecane;pyrrolidin-2-one
CID 158475613
2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536
(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
CID 11454420

Frequently Asked Questions

What is the IUPAC name of 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane?
The IUPAC name of 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) is 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane.
What is the SMILES notation for 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane?
The canonical SMILES for 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane is CCCCCCCCCCCCCC1CCNCCCN(C)CCCCN(C)CCCN1C.CCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane?
The InChIKey is IGFKROJNUDGLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N4O.C29H62N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)31-22-19-25-32(2)23-17-18-24-33(3)26-20-27-34(29)4;1-5-6-7-8-9-10-11-12-13-14-15-20-29-21-23-30-22-18-26-31(2)24-16-17-25-32(3)27-19-28-33(29)4/h29H,5-28H2,1-4H3,(H,31,35);29-30H,5-28H2,1-4H3.
What are the key properties of 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane?
1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane has a molecular weight of 961.70 g/mol, XLogP of 12.73, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane is sourced from PubChem (CID 144667876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).