diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride

C17H19ClN4 — CID 135713874

IUPACdiaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride
SMILESC/C(=C\C(=N\[NH+]=C(N)N)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C17H18N4.ClH/c1-13(14-8-4-2-5-9-14)12-16(20-21-17(18)19)15-10-6-3-7-11-15;/h2-12H,1H3,(H4,18,19,21);1H/b13-12+,20-16-;
InChIKeyFHQOLBQKSNLIEZ-NGUDBYGSSA-N
MW314.82 g/mol
LogP-2.15
Rot. Bonds4

About diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride

diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride (PubChem CID 135713874) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride
PubChem CID135713874
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Namediaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride
SMILESC/C(=C\C(=N\[NH+]=C(N)N)c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C17H18N4.ClH/c1-13(14-8-4-2-5-9-14)12-16(20-21-17(18)19)15-10-6-3-7-11-15;/h2-12H,1H3,(H4,18,19,21);1H/b13-12+,20-16-;
InChIKeyFHQOLBQKSNLIEZ-NGUDBYGSSA-N
XLogP-2.15
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-amino-3-phenylbut-2-enylidene)urea
CID 57144193
3-phenylbut-2-enoate
CID 6995278
2-[(E)-(1,3-diphenylbut-2-enylidenehydrazinylidene)methyl]phenol
CID 135751843
4-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
(NE)-N-(3-methyl-1-phenylbut-2-enylidene)hydroxylamine
CID 12637249
[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
CID 78146161
2-[(3Z,5E)-4-methyl-6-phenylhepta-1,3,5-trien-2-yl]pyridine
CID 142986451
1-iodoprop-1-en-2-ylbenzene
CID 54065087
[(E)-1-chloroprop-1-en-2-yl]benzene
CID 12504275
1-bromoprop-1-en-2-ylbenzene
CID 5152757
methyl (E)-3-phenylbut-2-enoate
CID 5354835

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride?
The IUPAC name of diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride (CID 135713874) is diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride.
What is the SMILES notation for diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride?
The canonical SMILES for diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride is C/C(=C\C(=N\[NH+]=C(N)N)c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride?
The InChIKey is FHQOLBQKSNLIEZ-NGUDBYGSSA-N. The full InChI is InChI=1S/C17H18N4.ClH/c1-13(14-8-4-2-5-9-14)12-16(20-21-17(18)19)15-10-6-3-7-11-15;/h2-12H,1H3,(H4,18,19,21);1H/b13-12+,20-16-;.
What are the key properties of diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride?
diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride has a molecular weight of 314.82 g/mol, XLogP of -2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]azanium chloride is sourced from PubChem (CID 135713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).