[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium

C18H18N5O+ — CID 4128918

IUPAC[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium
SMILESCc1ccc2c(C)nc([NH+]=C(N)NC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C18H17N5O/c1-11-8-9-14-12(2)20-18(21-15(14)10-11)23-17(19)22-16(24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H3,19,20,21,22,23,24)/p+1
InChIKeyTZFZNJKEMHNUFJ-UHFFFAOYSA-O
MW320.38 g/mol
LogP0.70
Rot. Bonds2

About [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium

[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium (PubChem CID 4128918) has the molecular formula C18H18N5O+ and a molecular weight of 320.38 g/mol. Its IUPAC name is [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium.

Molecular Properties

Compound Name[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium
PubChem CID4128918
Molecular FormulaC18H18N5O+
Molecular Weight320.38 g/mol
Exact Mass320.15
IUPAC Name[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium
SMILESCc1ccc2c(C)nc([NH+]=C(N)NC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C18H17N5O/c1-11-8-9-14-12(2)20-18(21-15(14)10-11)23-17(19)22-16(24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H3,19,20,21,22,23,24)/p+1
InChIKeyTZFZNJKEMHNUFJ-UHFFFAOYSA-O
XLogP0.70
TPSA94.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.70
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'}

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Frequently Asked Questions

What is the IUPAC name of [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium?
The IUPAC name of [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium (CID 4128918) is [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium.
What is the SMILES notation for [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium?
The canonical SMILES for [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium is Cc1ccc2c(C)nc([NH+]=C(N)NC(=O)c3ccccc3)nc2c1.
What is the InChIKey of [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium?
The InChIKey is TZFZNJKEMHNUFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O/c1-11-8-9-14-12(2)20-18(21-15(14)10-11)23-17(19)22-16(24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H3,19,20,21,22,23,24)/p+1.
What are the key properties of [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium?
[amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium has a molecular weight of 320.38 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(benzamido)methylidene]-(4,7-dimethylquinazolin-2-yl)azanium is sourced from PubChem (CID 4128918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).