diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium

C8H15N4O3+ — CID 20723680

IUPACdiaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium
SMILESNC(N)=[NH+]CCCC1NC(=O)COC1=O
InChIInChI=1S/C8H14N4O3/c9-8(10)11-3-1-2-5-7(14)15-4-6(13)12-5/h5H,1-4H2,(H,12,13)(H4,9,10,11)/p+1
InChIKeyWIFVXTWCULVXFH-UHFFFAOYSA-O
MW215.23 g/mol
LogP-3.84
Rot. Bonds4

About diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium

diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium (PubChem CID 20723680) has the molecular formula C8H15N4O3+ and a molecular weight of 215.23 g/mol. Its IUPAC name is diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium
PubChem CID20723680
Molecular FormulaC8H15N4O3+
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Namediaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium
SMILESNC(N)=[NH+]CCCC1NC(=O)COC1=O
InChIInChI=1S/C8H14N4O3/c9-8(10)11-3-1-2-5-7(14)15-4-6(13)12-5/h5H,1-4H2,(H,12,13)(H4,9,10,11)/p+1
InChIKeyWIFVXTWCULVXFH-UHFFFAOYSA-O
XLogP-3.84
TPSA121.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-3.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

deuterium monohydride;diaminomethylidene-[4-[(16R,19S,21E)-19-methoxycarbonyl-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaen-16-yl]butyl]azanium;chloride
CID 169425608
3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
CID 23524566
trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
CID 10342169
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
(3S)-3-butan-2-ylmorpholine-2,5-dione
CID 68558922
3-(3,5-dioxopyrrolidin-2-yl)propanamide
CID 122595656
3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanamide
CID 44593841
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
3-hydroxyoxolane-2,4-dione
CID 10154033
(3S)-3-(2-sulfanylethyl)-1-oxa-4-azacycloundecane-2,5,11-trione
CID 87491017
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 139554876

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium?
The IUPAC name of diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium (CID 20723680) is diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium.
What is the SMILES notation for diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium?
The canonical SMILES for diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium is NC(N)=[NH+]CCCC1NC(=O)COC1=O.
What is the InChIKey of diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium?
The InChIKey is WIFVXTWCULVXFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N4O3/c9-8(10)11-3-1-2-5-7(14)15-4-6(13)12-5/h5H,1-4H2,(H,12,13)(H4,9,10,11)/p+1.
What are the key properties of diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium?
diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium has a molecular weight of 215.23 g/mol, XLogP of -3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-(2,5-dioxomorpholin-3-yl)propyl]azanium is sourced from PubChem (CID 20723680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).