2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten

C13H17N4W4- — CID 20741223

IUPAC2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten
SMILESCCCCc1[c-]c(C/N=C(\N)NC#N)ccc1.[W].[W].[W].[W]
InChIInChI=1S/C13H17N4.4W/c1-2-3-5-11-6-4-7-12(8-11)9-16-13(15)17-10-14;;;;/h4,6-7H,2-3,5,9H2,1H3,(H3,15,16,17);;;;/q-1;;;;
InChIKeyDHRAQIAQNHFLNK-UHFFFAOYSA-N
MW964.67 g/mol
LogP1.70
Rot. Bonds5

About 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten

2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten (PubChem CID 20741223) has the molecular formula C13H17N4W4- and a molecular weight of 964.67 g/mol. Its IUPAC name is 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten.

Molecular Properties

Compound Name2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten
PubChem CID20741223
Molecular FormulaC13H17N4W4-
Molecular Weight964.67 g/mol
Exact Mass964.95
IUPAC Name2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten
SMILESCCCCc1[c-]c(C/N=C(\N)NC#N)ccc1.[W].[W].[W].[W]
InChIInChI=1S/C13H17N4.4W/c1-2-3-5-11-6-4-7-12(8-11)9-16-13(15)17-10-14;;;;/h4,6-7H,2-3,5,9H2,1H3,(H3,15,16,17);;;;/q-1;;;;
InChIKeyDHRAQIAQNHFLNK-UHFFFAOYSA-N
XLogP1.70
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500964.67
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten?
The IUPAC name of 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten (CID 20741223) is 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten.
What is the SMILES notation for 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten?
The canonical SMILES for 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten is CCCCc1[c-]c(C/N=C(\N)NC#N)ccc1.[W].[W].[W].[W].
What is the InChIKey of 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten?
The InChIKey is DHRAQIAQNHFLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4.4W/c1-2-3-5-11-6-4-7-12(8-11)9-16-13(15)17-10-14;;;;/h4,6-7H,2-3,5,9H2,1H3,(H3,15,16,17);;;;/q-1;;;;.
What are the key properties of 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten?
2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten has a molecular weight of 964.67 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butylbenzene-2-id-1-yl)methyl]-1-cyanoguanidine;tungsten is sourced from PubChem (CID 20741223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).