diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

C8H17ClN4O — CID 140849995

IUPACdiaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[NH+]=C(N)N.[Cl-]
InChIInChI=1S/C8H16N4O.ClH/c1-6(2)7(13)11-4-3-5-12-8(9)10;/h1,3-5H2,2H3,(H,11,13)(H4,9,10,12);1H
InChIKeyPUUNVKFUGNVKMX-UHFFFAOYSA-N
MW220.70 g/mol
LogP-5.57
Rot. Bonds5

About diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (PubChem CID 140849995) has the molecular formula C8H17ClN4O and a molecular weight of 220.70 g/mol. Its IUPAC name is diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
PubChem CID140849995
Molecular FormulaC8H17ClN4O
Molecular Weight220.70 g/mol
Exact Mass220.11
IUPAC Namediaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[NH+]=C(N)N.[Cl-]
InChIInChI=1S/C8H16N4O.ClH/c1-6(2)7(13)11-4-3-5-12-8(9)10;/h1,3-5H2,2H3,(H,11,13)(H4,9,10,12);1H
InChIKeyPUUNVKFUGNVKMX-UHFFFAOYSA-N
XLogP-5.57
TPSA95.11 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-5.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (CID 140849995) is diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is C=C(C)C(=O)NCCC[NH+]=C(N)N.[Cl-].
What is the InChIKey of diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The InChIKey is PUUNVKFUGNVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O.ClH/c1-6(2)7(13)11-4-3-5-12-8(9)10;/h1,3-5H2,2H3,(H,11,13)(H4,9,10,12);1H.
What are the key properties of diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride has a molecular weight of 220.70 g/mol, XLogP of -5.57, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 140849995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).