4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide

C27H32N4O — CID 11796805

IUPAC4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(/C=C2/CCCC/C(=C/c3ccc(/C(=N\[H])N(C)C)cc3)C2=O)cc1)N(C)C
InChIInChI=1S/C27H32N4O/c1-30(2)26(28)21-13-9-19(10-14-21)17-23-7-5-6-8-24(25(23)32)18-20-11-15-22(16-12-20)27(29)31(3)4/h9-18,28-29H,5-8H2,1-4H3/b23-17-,24-18-,28-26-,29-27+
InChIKeyACQPTINNLFSDRI-SNKPSPIGSA-N
MW428.58 g/mol
LogP5.07
Rot. Bonds4

About 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide

4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide (PubChem CID 11796805) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide
PubChem CID11796805
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(/C=C2/CCCC/C(=C/c3ccc(/C(=N\[H])N(C)C)cc3)C2=O)cc1)N(C)C
InChIInChI=1S/C27H32N4O/c1-30(2)26(28)21-13-9-19(10-14-21)17-23-7-5-6-8-24(25(23)32)18-20-11-15-22(16-12-20)27(29)31(3)4/h9-18,28-29H,5-8H2,1-4H3/b23-17-,24-18-,28-26-,29-27+
InChIKeyACQPTINNLFSDRI-SNKPSPIGSA-N
XLogP5.07
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide?
The IUPAC name of 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide (CID 11796805) is 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide.
What is the SMILES notation for 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide?
The canonical SMILES for 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide is [H]/N=C(/c1ccc(/C=C2/CCCC/C(=C/c3ccc(/C(=N\[H])N(C)C)cc3)C2=O)cc1)N(C)C.
What is the InChIKey of 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide?
The InChIKey is ACQPTINNLFSDRI-SNKPSPIGSA-N. The full InChI is InChI=1S/C27H32N4O/c1-30(2)26(28)21-13-9-19(10-14-21)17-23-7-5-6-8-24(25(23)32)18-20-11-15-22(16-12-20)27(29)31(3)4/h9-18,28-29H,5-8H2,1-4H3/b23-17-,24-18-,28-26-,29-27+.
What are the key properties of 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide?
4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide has a molecular weight of 428.58 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(3Z)-3-[[4-(N,N-dimethylcarbamimidoyl)phenyl]methylidene]-2-oxocycloheptylidene]methyl]-N,N-dimethylbenzenecarboximidamide is sourced from PubChem (CID 11796805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).