5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C24H33N4O3+ — CID 7509726

IUPAC5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESC[N+]1(Cc2ccccc2)CCC(/N=C/C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-21H,3,6-7,10-15,17H2,1H3/p+1/b25-16+
InChIKeyCQKHFRBCZXHKDU-PCLIKHOPSA-O
MW425.55 g/mol
LogP2.89
Rot. Bonds5

About 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 7509726) has the molecular formula C24H33N4O3+ and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID7509726
Molecular FormulaC24H33N4O3+
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESC[N+]1(Cc2ccccc2)CCC(/N=C/C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-21H,3,6-7,10-15,17H2,1H3/p+1/b25-16+
InChIKeyCQKHFRBCZXHKDU-PCLIKHOPSA-O
XLogP2.89
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 7509726) is 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is C[N+]1(Cc2ccccc2)CCC(/N=C/C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1.
What is the InChIKey of 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CQKHFRBCZXHKDU-PCLIKHOPSA-O. The full InChI is InChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-21H,3,6-7,10-15,17H2,1H3/p+1/b25-16+.
What are the key properties of 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 425.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-1-methylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7509726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).