dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)

C22H38MoN8O4S8 — CID 87511308

IUPACdioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/2C11H20N4OS4.Mo.2O/c2*17-10(18)14(12-4-2-1-3-5-12)15(11(19)20)13-6-8-16-9-7-13;;;/h2*1-9H2,(H,17,18)(H,19,20);;;/q;;+2;;/p-2
InChIKeyAGBFUYLBHYYMOM-UHFFFAOYSA-L
MW831.07 g/mol
LogP2.16
Rot. Bonds4

About dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)

dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate) (PubChem CID 87511308) has the molecular formula C22H38MoN8O4S8 and a molecular weight of 831.07 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate).

Molecular Properties

Compound Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)
PubChem CID87511308
Molecular FormulaC22H38MoN8O4S8
Molecular Weight831.07 g/mol
Exact Mass831.98
IUPAC Namedioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)
SMILESO=[Mo+2]=O.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1
InChIInChI=1S/2C11H20N4OS4.Mo.2O/c2*17-10(18)14(12-4-2-1-3-5-12)15(11(19)20)13-6-8-16-9-7-13;;;/h2*1-9H2,(H,17,18)(H,19,20);;;/q;;+2;;/p-2
InChIKeyAGBFUYLBHYYMOM-UHFFFAOYSA-L
XLogP2.16
TPSA78.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate) (CID 87511308) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate) is O=[Mo+2]=O.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1.S=C([S-])N(N1CCOCC1)N(C(=S)S)N1CCCCC1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)?
The InChIKey is AGBFUYLBHYYMOM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H20N4OS4.Mo.2O/c2*17-10(18)14(12-4-2-1-3-5-12)15(11(19)20)13-6-8-16-9-7-13;;;/h2*1-9H2,(H,17,18)(H,19,20);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate) has a molecular weight of 831.07 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(piperidin-1-yl)amino]-N-morpholin-4-ylcarbamodithioate) is sourced from PubChem (CID 87511308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).