1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

C28H58N4O — CID 15337611

IUPAC1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1
InChIInChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33)
InChIKeyYCWNIHIHFQDYID-UHFFFAOYSA-N
MW466.80 g/mol
LogP5.59
Rot. Bonds12

About 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 15337611) has the molecular formula C28H58N4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID15337611
Molecular FormulaC28H58N4O
Molecular Weight466.80 g/mol
Exact Mass466.46
IUPAC Name1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1
InChIInChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33)
InChIKeyYCWNIHIHFQDYID-UHFFFAOYSA-N
XLogP5.59
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lauramidopropyl Dimethylamine
CID 51392
Stearamidopropyl Dimethylamine
CID 62109
(R)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 10144565
Myristamidopropyl Dimethylamine
CID 170759
(S)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 9916009
Amidoamine S
CID 24091
Budmunchiamine L4
CID 5315523
Dodecanamide, N-hexyl-
CID 3505480
Palmitamidopropyl Dimethylamine
CID 38313
Octadecanamide, N-octadecyl-
CID 83292
Behenic acid dimethylaminopropylamide
CID 108912
[3-(Dodecanoylamino)propyl](hydroxy)dimethylammonium
CID 94599

Frequently Asked Questions

What is the IUPAC name of 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 15337611) is 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1.
What is the InChIKey of 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is YCWNIHIHFQDYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33).
What are the key properties of 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 466.80 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 15337611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).