(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate

C23H37N7O4 — CID 102371598

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate
SMILESCN1C(=O)N(C)[NH+]([O-])c2c1ncn2CCCC(=O)O/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C23H37N7O4/c1-27-20-21(30(33)28(2)23(27)32)29(16-24-20)15-9-14-19(31)34-22(25-17-10-5-3-6-11-17)26-18-12-7-4-8-13-18/h16-18,30H,3-15H2,1-2H3,(H,25,26)
InChIKeyIWEBESSCOCBKMD-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.25
Rot. Bonds6

About (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate

(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate (PubChem CID 102371598) has the molecular formula C23H37N7O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate
PubChem CID102371598
Molecular FormulaC23H37N7O4
Molecular Weight475.59 g/mol
Exact Mass475.29
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate
SMILESCN1C(=O)N(C)[NH+]([O-])c2c1ncn2CCCC(=O)O/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C23H37N7O4/c1-27-20-21(30(33)28(2)23(27)32)29(16-24-20)15-9-14-19(31)34-22(25-17-10-5-3-6-11-17)26-18-12-7-4-8-13-18/h16-18,30H,3-15H2,1-2H3,(H,25,26)
InChIKeyIWEBESSCOCBKMD-UHFFFAOYSA-N
XLogP2.25
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
CID 10929055
(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
CID 102463131
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346
1-cyclopentyl-3-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]urea
CID 121121011
4-hydroxybutyl N,N'-dicyclohexylcarbamimidate
CID 10935348
propan-2-yl N,N'-dicyclohexylcarbamimidate
CID 10945389
(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 6244861
(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid
CID 87475251
N-cyclohexyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18129488
N-cycloheptyl-3-(3-methoxypropyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91950232
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684786
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate (CID 102371598) is (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate is CN1C(=O)N(C)[NH+]([O-])c2c1ncn2CCCC(=O)O/C(=N\C1CCCCC1)NC1CCCCC1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate?
The InChIKey is IWEBESSCOCBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O4/c1-27-20-21(30(33)28(2)23(27)32)29(16-24-20)15-9-14-19(31)34-22(25-17-10-5-3-6-11-17)26-18-12-7-4-8-13-18/h16-18,30H,3-15H2,1-2H3,(H,25,26).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate?
(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate has a molecular weight of 475.59 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate is sourced from PubChem (CID 102371598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).