(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)

C28H35FeN9O7+2 — CID 58969458

IUPAC(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)
SMILES[CH2-][N+]1(Cc2cc([N+](=O)[O-])ccn2)CCN(Cc2cc([C@H](O)[C@H]([NH3+])C(=O)[O-])ccn2)CCN(Cc2cc([N+](=O)[O-])ccn2)CC1.[Fe+2]
InChIInChI=1S/C28H35N9O7.Fe/c1-37(19-23-16-25(36(43)44)4-7-32-23)12-10-33(17-21-14-20(2-5-30-21)27(38)26(29)28(39)40)8-9-34(11-13-37)18-22-15-24(35(41)42)3-6-31-22;/h2-7,14-16,26-27,38H,1,8-13,17-19,29H2,(H,39,40);/q;+2/t26-,27-,37?;/m0./s1
InChIKeyZZIAXGPPHWVKES-UYCLPYRZSA-N
MW665.49 g/mol
LogP-0.79
Rot. Bonds11

About (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)

(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+) (PubChem CID 58969458) has the molecular formula C28H35FeN9O7+2 and a molecular weight of 665.49 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+).

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)
PubChem CID58969458
Molecular FormulaC28H35FeN9O7+2
Molecular Weight665.49 g/mol
Exact Mass665.20
IUPAC Name(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)
SMILES[CH2-][N+]1(Cc2cc([N+](=O)[O-])ccn2)CCN(Cc2cc([C@H](O)[C@H]([NH3+])C(=O)[O-])ccn2)CCN(Cc2cc([N+](=O)[O-])ccn2)CC1.[Fe+2]
InChIInChI=1S/C28H35N9O7.Fe/c1-37(19-23-16-25(36(43)44)4-7-32-23)12-10-33(17-21-14-20(2-5-30-21)27(38)26(29)28(39)40)8-9-34(11-13-37)18-22-15-24(35(41)42)3-6-31-22;/h2-7,14-16,26-27,38H,1,8-13,17-19,29H2,(H,39,40);/q;+2/t26-,27-,37?;/m0./s1
InChIKeyZZIAXGPPHWVKES-UYCLPYRZSA-N
XLogP-0.79
TPSA219.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.49
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)?
The IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+) (CID 58969458) is (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+).
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+) is [CH2-][N+]1(Cc2cc([N+](=O)[O-])ccn2)CCN(Cc2cc([C@H](O)[C@H]([NH3+])C(=O)[O-])ccn2)CCN(Cc2cc([N+](=O)[O-])ccn2)CC1.[Fe+2].
What is the InChIKey of (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)?
The InChIKey is ZZIAXGPPHWVKES-UYCLPYRZSA-N. The full InChI is InChI=1S/C28H35N9O7.Fe/c1-37(19-23-16-25(36(43)44)4-7-32-23)12-10-33(17-21-14-20(2-5-30-21)27(38)26(29)28(39)40)8-9-34(11-13-37)18-22-15-24(35(41)42)3-6-31-22;/h2-7,14-16,26-27,38H,1,8-13,17-19,29H2,(H,39,40);/q;+2/t26-,27-,37?;/m0./s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+)?
(2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+) has a molecular weight of 665.49 g/mol, XLogP of -0.79, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-hydroxy-3-[2-[[4-methanidyl-4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-4-ium-1-yl]methyl]-4-pyridinyl]propanoate;iron(2+) is sourced from PubChem (CID 58969458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).