(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

C29H60N4O — CID 101095919

IUPAC(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34)/t28-/m1/s1
InChIKeyBQJBXNLTMGZMKS-MUUNZHRXSA-N
MW480.83 g/mol
LogP5.93
Rot. Bonds12

About (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 101095919) has the molecular formula C29H60N4O and a molecular weight of 480.83 g/mol. Its IUPAC name is (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID101095919
Molecular FormulaC29H60N4O
Molecular Weight480.83 g/mol
Exact Mass480.48
IUPAC Name(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34)/t28-/m1/s1
InChIKeyBQJBXNLTMGZMKS-MUUNZHRXSA-N
XLogP5.93
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 142113332
3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine
CID 58260312
4-heptyl-1,5-diazonan-2-one
CID 10988412
1-methyl-2-tetradecylpyrrolidine
CID 24796983
hexadecane;pyrrolidin-2-one
CID 158475613
4-nonylpyrrolidin-2-one
CID 143116205
1-methyl-4-nonylazetidin-2-one
CID 70542920
4-hexylpyrrolidin-2-one
CID 18921442
4-methyl-15-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 68994804
8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
CID 10303159
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 101095919) is (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is BQJBXNLTMGZMKS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34)/t28-/m1/s1.
What are the key properties of (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 480.83 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 101095919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).