[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium

C18H29N6O2+ — CID 122701012

IUPAC[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(N(/C(N)=N/C1CCCCC1)c1ccc([N+](=O)[O-])cc1)=[N+](C)C
InChIInChI=1S/C18H29N6O2/c1-21(2)18(22(3)4)23(15-10-12-16(13-11-15)24(25)26)17(19)20-14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H2,19,20)/q+1
InChIKeyQZLAPPYVWTVRLH-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.24
Rot. Bonds3

About [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium

[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 122701012) has the molecular formula C18H29N6O2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium
PubChem CID122701012
Molecular FormulaC18H29N6O2+
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(N(/C(N)=N/C1CCCCC1)c1ccc([N+](=O)[O-])cc1)=[N+](C)C
InChIInChI=1S/C18H29N6O2/c1-21(2)18(22(3)4)23(15-10-12-16(13-11-15)24(25)26)17(19)20-14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H2,19,20)/q+1
InChIKeyQZLAPPYVWTVRLH-UHFFFAOYSA-N
XLogP2.24
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium (CID 122701012) is [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium is CN(C)C(N(/C(N)=N/C1CCCCC1)c1ccc([N+](=O)[O-])cc1)=[N+](C)C.
What is the InChIKey of [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is QZLAPPYVWTVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N6O2/c1-21(2)18(22(3)4)23(15-10-12-16(13-11-15)24(25)26)17(19)20-14-8-6-5-7-9-14/h10-14H,5-9H2,1-4H3,(H2,19,20)/q+1.
What are the key properties of [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium?
[(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 361.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(N-(N'-cyclohexylcarbamimidoyl)-4-nitroanilino)-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 122701012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).