[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium

C25H31FN5O2+ — CID 90753687

IUPAC[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium
SMILES[H]/N=C(\C=[N+]=O)C(=O)NC(CCC)CC1CCC2=C/C(=N\c3ccc(F)cc3)C(=CN)CC21C
InChIInChI=1S/C25H30FN5O2/c1-3-4-21(31-24(32)22(28)15-29-33)11-17-5-6-18-12-23(16(14-27)13-25(17,18)2)30-20-9-7-19(26)8-10-20/h7-10,12,14-15,17,21,28H,3-6,11,13H2,1-2H3,(H2-,27,30,31,32)/p+1/b28-22+
InChIKeyYOHLVNGPYQEKNI-XAYXJRQQSA-O
MW452.55 g/mol
LogP4.09
Rot. Bonds8

About [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium

[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium (PubChem CID 90753687) has the molecular formula C25H31FN5O2+ and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium.

Molecular Properties

Compound Name[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium
PubChem CID90753687
Molecular FormulaC25H31FN5O2+
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium
SMILES[H]/N=C(\C=[N+]=O)C(=O)NC(CCC)CC1CCC2=C/C(=N\c3ccc(F)cc3)C(=CN)CC21C
InChIInChI=1S/C25H30FN5O2/c1-3-4-21(31-24(32)22(28)15-29-33)11-17-5-6-18-12-23(16(14-27)13-25(17,18)2)30-20-9-7-19(26)8-10-20/h7-10,12,14-15,17,21,28H,3-6,11,13H2,1-2H3,(H2-,27,30,31,32)/p+1/b28-22+
InChIKeyYOHLVNGPYQEKNI-XAYXJRQQSA-O
XLogP4.09
TPSA122.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium?
The IUPAC name of [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium (CID 90753687) is [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium.
What is the SMILES notation for [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium?
The canonical SMILES for [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium is [H]/N=C(\C=[N+]=O)C(=O)NC(CCC)CC1CCC2=C/C(=N\c3ccc(F)cc3)C(=CN)CC21C.
What is the InChIKey of [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium?
The InChIKey is YOHLVNGPYQEKNI-XAYXJRQQSA-O. The full InChI is InChI=1S/C25H30FN5O2/c1-3-4-21(31-24(32)22(28)15-29-33)11-17-5-6-18-12-23(16(14-27)13-25(17,18)2)30-20-9-7-19(26)8-10-20/h7-10,12,14-15,17,21,28H,3-6,11,13H2,1-2H3,(H2-,27,30,31,32)/p+1/b28-22+.
What are the key properties of [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium?
[3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium has a molecular weight of 452.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[6-(aminomethylidene)-5-(4-fluorophenyl)imino-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]pentan-2-ylamino]-2-imino-3-oxopropylidene]-oxoazanium is sourced from PubChem (CID 90753687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).