1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine

C23H36N5O4+ — CID 163117731

IUPAC1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine
SMILESC/N=C(\N)NC(CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)CC[NH+]1C=CNC1
InChIInChI=1S/C23H35N5O4/c1-25-23(24)27-18(10-12-28-13-11-26-16-28)4-3-5-19(29)15-20(30)8-6-17-7-9-21(31)22(14-17)32-2/h7,9,11,13-14,18,26,31H,3-6,8,10,12,15-16H2,1-2H3,(H3,24,25,27)/p+1
InChIKeyAKQLJZDKIHOGKJ-UHFFFAOYSA-O
MW446.57 g/mol
LogP0.24
Rot. Bonds14

About 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine

1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine (PubChem CID 163117731) has the molecular formula C23H36N5O4+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine
PubChem CID163117731
Molecular FormulaC23H36N5O4+
Molecular Weight446.57 g/mol
Exact Mass446.28
IUPAC Name1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine
SMILESC/N=C(\N)NC(CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)CC[NH+]1C=CNC1
InChIInChI=1S/C23H35N5O4/c1-25-23(24)27-18(10-12-28-13-11-26-16-28)4-3-5-19(29)15-20(30)8-6-17-7-9-21(31)22(14-17)32-2/h7,9,11,13-14,18,26,31H,3-6,8,10,12,15-16H2,1-2H3,(H3,24,25,27)/p+1
InChIKeyAKQLJZDKIHOGKJ-UHFFFAOYSA-O
XLogP0.24
TPSA130.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine with MolForge

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Related Compounds

1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163100878
2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
CID 162833650
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The IUPAC name of 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine (CID 163117731) is 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine is C/N=C(\N)NC(CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)CC[NH+]1C=CNC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine?
The InChIKey is AKQLJZDKIHOGKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H35N5O4/c1-25-23(24)27-18(10-12-28-13-11-26-16-28)4-3-5-19(29)15-20(30)8-6-17-7-9-21(31)22(14-17)32-2/h7,9,11,13-14,18,26,31H,3-6,8,10,12,15-16H2,1-2H3,(H3,24,25,27)/p+1.
What are the key properties of 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine?
1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine has a molecular weight of 446.57 g/mol, XLogP of 0.24, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine is sourced from PubChem (CID 163117731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).