1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride

C9H13ClN5Y- — CID 159681807

IUPAC1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride
SMILESCc1[c-]ccc(/N=C(\N)N=C(N)N)c1.Cl.[Y]
InChIInChI=1S/C9H12N5.ClH.Y/c1-6-3-2-4-7(5-6)13-9(12)14-8(10)11;;/h2,4-5H,1H3,(H6,10,11,12,13,14);1H;/q-1;;
InChIKeyWSKRUKPESCCYLS-UHFFFAOYSA-N
MW315.60 g/mol
LogP0.43
Rot. Bonds1

About 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride

1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride (PubChem CID 159681807) has the molecular formula C9H13ClN5Y- and a molecular weight of 315.60 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride
PubChem CID159681807
Molecular FormulaC9H13ClN5Y-
Molecular Weight315.60 g/mol
Exact Mass314.99
IUPAC Name1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride
SMILESCc1[c-]ccc(/N=C(\N)N=C(N)N)c1.Cl.[Y]
InChIInChI=1S/C9H12N5.ClH.Y/c1-6-3-2-4-7(5-6)13-9(12)14-8(10)11;;/h2,4-5H,1H3,(H6,10,11,12,13,14);1H;/q-1;;
InChIKeyWSKRUKPESCCYLS-UHFFFAOYSA-N
XLogP0.43
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium
CID 59107797
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
CID 118926536
2-(3-Methylidenecyclohexa-1,5-dien-1-yl)guanidine
CID 123179193
2-(4-Methylcyclohexa-1,5-dien-1-yl)guanidine
CID 123347365
2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]guanidine
CID 141790398
N'-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]methanimidamide
CID 146259124
2-Cyclohexa-1,5-dien-1-yl-1-(diaminomethylidene)guanidine
CID 146593506
2-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-methylideneguanidine
CID 154649429
Potassium (3-methylbenzene-6-id-1-yl)iminomethanamine
CID 155749261
2-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]guanidine
CID 163935105
N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride
CID 167223338
2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]guanidine
CID 169122359

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride (CID 159681807) is 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride is Cc1[c-]ccc(/N=C(\N)N=C(N)N)c1.Cl.[Y].
What is the InChIKey of 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride?
The InChIKey is WSKRUKPESCCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N5.ClH.Y/c1-6-3-2-4-7(5-6)13-9(12)14-8(10)11;;/h2,4-5H,1H3,(H6,10,11,12,13,14);1H;/q-1;;.
What are the key properties of 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride?
1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride has a molecular weight of 315.60 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium;hydrochloride is sourced from PubChem (CID 159681807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).