4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide

C23H35N6O3+ — CID 18408662

IUPAC4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([N+]2(C3(CCCCCCCC)C(=O)NC(=O)NC3=O)CCNCC2)cc1
InChIInChI=1S/C23H34N6O3/c1-2-3-4-5-6-7-12-23(20(30)27-22(32)28-21(23)31)29(15-13-26-14-16-29)18-10-8-17(9-11-18)19(24)25/h8-11,26H,2-7,12-16H2,1H3,(H4-,24,25,27,28,30,31,32)/p+1
InChIKeyWBCBYAPPYXHCPM-UHFFFAOYSA-O
MW443.57 g/mol
LogP1.74
Rot. Bonds10

About 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide

4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide (PubChem CID 18408662) has the molecular formula C23H35N6O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide
PubChem CID18408662
Molecular FormulaC23H35N6O3+
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC Name4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([N+]2(C3(CCCCCCCC)C(=O)NC(=O)NC3=O)CCNCC2)cc1
InChIInChI=1S/C23H34N6O3/c1-2-3-4-5-6-7-12-23(20(30)27-22(32)28-21(23)31)29(15-13-26-14-16-29)18-10-8-17(9-11-18)19(24)25/h8-11,26H,2-7,12-16H2,1H3,(H4-,24,25,27,28,30,31,32)/p+1
InChIKeyWBCBYAPPYXHCPM-UHFFFAOYSA-O
XLogP1.74
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-hexanoylbenzenecarboximidamide
CID 57228852
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-octoxybenzenecarboximidamide
CID 3302492
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
5-(6-aminohexyl)-5-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]-1,3-diazinane-2,4,6-trione
CID 18408810
4-butoxybenzenecarboximidamide
CID 3015454
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
CID 22056928
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid
CID 54476658
4-[4-(4-pentylcyclohexyl)butyl]benzenecarboximidamide
CID 18965918

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide (CID 18408662) is 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([N+]2(C3(CCCCCCCC)C(=O)NC(=O)NC3=O)CCNCC2)cc1.
What is the InChIKey of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide?
The InChIKey is WBCBYAPPYXHCPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N6O3/c1-2-3-4-5-6-7-12-23(20(30)27-22(32)28-21(23)31)29(15-13-26-14-16-29)18-10-8-17(9-11-18)19(24)25/h8-11,26H,2-7,12-16H2,1H3,(H4-,24,25,27,28,30,31,32)/p+1.
What are the key properties of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide?
4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide has a molecular weight of 443.57 g/mol, XLogP of 1.74, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-ium-1-yl]benzenecarboximidamide is sourced from PubChem (CID 18408662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).