(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium

C17H19N6+ — CID 11903748

IUPAC(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium
SMILESNC(N)=N/[NH+]=C\c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C17H18N6/c18-17(19)21-20-12-13-6-8-15(9-7-13)23-11-10-16(22-23)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H4,18,19,21)/p+1/b20-12-
InChIKeyFXRYYBZRVGBFTA-NDENLUEZSA-O
MW307.38 g/mol
LogP-0.01
Rot. Bonds4

About (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium

(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium (PubChem CID 11903748) has the molecular formula C17H19N6+ and a molecular weight of 307.38 g/mol. Its IUPAC name is (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium.

Molecular Properties

Compound Name(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium
PubChem CID11903748
Molecular FormulaC17H19N6+
Molecular Weight307.38 g/mol
Exact Mass307.17
IUPAC Name(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium
SMILESNC(N)=N/[NH+]=C\c1ccc(N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C17H18N6/c18-17(19)21-20-12-13-6-8-15(9-7-13)23-11-10-16(22-23)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H4,18,19,21)/p+1/b20-12-
InChIKeyFXRYYBZRVGBFTA-NDENLUEZSA-O
XLogP-0.01
TPSA93.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium?
The IUPAC name of (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium (CID 11903748) is (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium.
What is the SMILES notation for (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium?
The canonical SMILES for (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium is NC(N)=N/[NH+]=C\c1ccc(N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium?
The InChIKey is FXRYYBZRVGBFTA-NDENLUEZSA-O. The full InChI is InChI=1S/C17H18N6/c18-17(19)21-20-12-13-6-8-15(9-7-13)23-11-10-16(22-23)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H4,18,19,21)/p+1/b20-12-.
What are the key properties of (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium?
(Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium has a molecular weight of 307.38 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(diaminomethylideneamino)-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]azanium is sourced from PubChem (CID 11903748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).