trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium

C28H56N3O2+ — CID 156697937

IUPACtrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1
InChIInChI=1S/C28H55N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33)/p+1
InChIKeyVEILSCYTGSQAKF-UHFFFAOYSA-O
MW466.78 g/mol
LogP6.31
Rot. Bonds15

About trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium

trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium (PubChem CID 156697937) has the molecular formula C28H56N3O2+ and a molecular weight of 466.78 g/mol. Its IUPAC name is trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium
PubChem CID156697937
Molecular FormulaC28H56N3O2+
Molecular Weight466.78 g/mol
Exact Mass466.44
IUPAC Nametrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1
InChIInChI=1S/C28H55N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33)/p+1
InChIKeyVEILSCYTGSQAKF-UHFFFAOYSA-O
XLogP6.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-(iminodiethylene)bis(isononan-1-amide)
CID 44146389
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(3-methylbutan-2-yl)acetamide
CID 4875698
2-ethyl-N-[2-(2-ethylhexanoylamino)propyl]hexanamide
CID 2931883
Biemamide A
CID 153455158
N-[2-(cyclohexanecarbonylamino)ethyl]-3-(dimethylamino)piperidine-1-carboxamide
CID 72145160
(4R,8R)-N,N-diethyl-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
CID 75411770
N-{2-[Bis(2-methylpropyl)amino]ethyl}-2-[(4-ethylcyclohexyl)formamido]-3-methylbutanamide
CID 15987922
N-(2-Methylpropyl)-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201256
3-[[Bis(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 52440777
N-[2-[2-(3-butyloctanoylamino)ethyl-fluoroamino]ethyl]-3-pentylnonanamide
CID 166752002
N-[(2S)-1-[[(2S)-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]octanamide
CID 46919414
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide
CID 90817645

Frequently Asked Questions

What is the IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium?
The IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium (CID 156697937) is trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium.
What is the SMILES notation for trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium?
The canonical SMILES for trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium is CCCCCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.
What is the InChIKey of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium?
The InChIKey is VEILSCYTGSQAKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33)/p+1.
What are the key properties of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium?
trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium has a molecular weight of 466.78 g/mol, XLogP of 6.31, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium is sourced from PubChem (CID 156697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).