5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C33H42N4O5 — CID 125123939

IUPAC5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCOc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C33H42N4O5/c1-6-7-8-9-10-14-21-42-27-19-17-26(18-20-27)28(29-31(38)34(4)33(40)35(5)32(29)39)30-36(23(2)24(3)37(30)41)22-25-15-12-11-13-16-25/h11-13,15-20,28-29H,6-10,14,21-22H2,1-5H3/t28-/m0/s1
InChIKeyQCSLNSASJHEIIK-NDEPHWFRSA-N
MW574.72 g/mol
LogP5.32
Rot. Bonds13

About 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 125123939) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID125123939
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCOc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C33H42N4O5/c1-6-7-8-9-10-14-21-42-27-19-17-26(18-20-27)28(29-31(38)34(4)33(40)35(5)32(29)39)30-36(23(2)24(3)37(30)41)22-25-15-12-11-13-16-25/h11-13,15-20,28-29H,6-10,14,21-22H2,1-5H3/t28-/m0/s1
InChIKeyQCSLNSASJHEIIK-NDEPHWFRSA-N
XLogP5.32
TPSA98.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 125123939) is 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCCCCCCOc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QCSLNSASJHEIIK-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-6-7-8-9-10-14-21-42-27-19-17-26(18-20-27)28(29-31(38)34(4)33(40)35(5)32(29)39)30-36(23(2)24(3)37(30)41)22-25-15-12-11-13-16-25/h11-13,15-20,28-29H,6-10,14,21-22H2,1-5H3/t28-/m0/s1.
What are the key properties of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 574.72 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 125123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).