imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium

C12H18IN6O4+ — CID 144923555

IUPACimino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium
SMILESCON(I=O)c1cnn(C)c1[C@@H]1CC[C@@H](N=[N+]=N)C(=O)[C@H](C)O1
InChIInChI=1S/C12H18IN6O4/c1-7-12(20)8(16-17-14)4-5-10(23-7)11-9(6-15-18(11)2)19(13-21)22-3/h6-8,10,14H,4-5H2,1-3H3/q+1/t7-,8+,10-/m0/s1
InChIKeyBJLJFCBMYAHXFG-XKSSXDPKSA-N
MW437.22 g/mol
LogP1.75
Rot. Bonds5

About imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium

imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium (PubChem CID 144923555) has the molecular formula C12H18IN6O4+ and a molecular weight of 437.22 g/mol. Its IUPAC name is imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium.

Molecular Properties

Compound Nameimino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium
PubChem CID144923555
Molecular FormulaC12H18IN6O4+
Molecular Weight437.22 g/mol
Exact Mass437.04
IUPAC Nameimino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium
SMILESCON(I=O)c1cnn(C)c1[C@@H]1CC[C@@H](N=[N+]=N)C(=O)[C@H](C)O1
InChIInChI=1S/C12H18IN6O4/c1-7-12(20)8(16-17-14)4-5-10(23-7)11-9(6-15-18(11)2)19(13-21)22-3/h6-8,10,14H,4-5H2,1-3H3/q+1/t7-,8+,10-/m0/s1
InChIKeyBJLJFCBMYAHXFG-XKSSXDPKSA-N
XLogP1.75
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium?
The IUPAC name of imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium (CID 144923555) is imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium.
What is the SMILES notation for imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium?
The canonical SMILES for imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium is CON(I=O)c1cnn(C)c1[C@@H]1CC[C@@H](N=[N+]=N)C(=O)[C@H](C)O1.
What is the InChIKey of imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium?
The InChIKey is BJLJFCBMYAHXFG-XKSSXDPKSA-N. The full InChI is InChI=1S/C12H18IN6O4/c1-7-12(20)8(16-17-14)4-5-10(23-7)11-9(6-15-18(11)2)19(13-21)22-3/h6-8,10,14H,4-5H2,1-3H3/q+1/t7-,8+,10-/m0/s1.
What are the key properties of imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium?
imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium has a molecular weight of 437.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[(2S,4R,7S)-7-[4-[iodosyl(methoxy)amino]-1-methylpyrazol-5-yl]-2-methyl-3-oxooxepan-4-yl]iminoazanium is sourced from PubChem (CID 144923555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).