bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)

C16H34MoO8P2S4 — CID 87744183

About bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)

bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide) (PubChem CID 87744183) has the molecular formula C16H34MoO8P2S4 and a molecular weight of 640.60 g/mol. Its IUPAC name is bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide).

Molecular Properties

• Compound Name: bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)
• PubChem CID: 87744183
• Molecular Formula: C16H34MoO8P2S4
• Molecular Weight: 640.60 g/mol
• Exact Mass: 641.97
• IUPAC Name: bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)
• SMILES: O=P1([O-])OSSO1.O=P1([O-])OSSO1.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Mo+4]
• InChI: InChI=1S/2C8H17.Mo.2HO4PS2/c2*1-4-6-7-8(3)5-2;;2*1-5(2)3-6-7-4-5/h2*8H,3-7H2,1-2H3;;2*(H,1,2)/q2*-1;+4;;/p-2
• InChIKey: VLAFPYDXZMJMJZ-UHFFFAOYSA-L
• XLogP: 7.50
• TPSA: 117.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)?

The IUPAC name of bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide) (CID 87744183) is bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide).

What is the SMILES notation for bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)?

The canonical SMILES for bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide) is O=P1([O-])OSSO1.O=P1([O-])OSSO1.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Mo+4].

What is the InChIKey of bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)?

The InChIKey is VLAFPYDXZMJMJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.Mo.2HO4PS2/c2*1-4-6-7-8(3)5-2;;2*1-5(2)3-6-7-4-5/h2*8H,3-7H2,1-2H3;;2*(H,1,2)/q2*-1;+4;;/p-2.

What are the key properties of bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide)?

bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide) has a molecular weight of 640.60 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methanidylheptane);molybdenum(4+);bis(5-oxido-1,4,2,3,5λ5-dioxadithiaphospholane 5-oxide) is sourced from PubChem (CID 87744183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).