(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C17H29N4O3+ — CID 7461484

IUPAC(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h14H,3-12H2,1-2H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1
InChIKeyDRVOQOLENUGMAJ-RAOBZKRQSA-O
MW337.44 g/mol
LogP0.01
Rot. Bonds7

About (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461484) has the molecular formula C17H29N4O3+ and a molecular weight of 337.44 g/mol. Its IUPAC name is (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461484
Molecular FormulaC17H29N4O3+
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h14H,3-12H2,1-2H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1
InChIKeyDRVOQOLENUGMAJ-RAOBZKRQSA-O
XLogP0.01
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461484) is (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CC[NH+]2CCCCC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DRVOQOLENUGMAJ-RAOBZKRQSA-O. The full InChI is InChI=1S/C17H28N4O3/c1-3-4-11-21-16(23)14(15(22)19-17(21)24)13(2)18-8-12-20-9-6-5-7-10-20/h14H,3-12H2,1-2H3,(H,19,22,24)/p+1/b18-13+/t14-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 337.44 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).