CID 139167537

C13H24F6GeN4O6S2-2 — CID 139167537

IUPAC—
SMILESCC#N.CN1CCN(C)CCN(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ge]
InChIInChI=1S/C9H21N3.C2H3N.2CHF3O3S.Ge/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-2-3;2*2-1(3,4)8(5,6)7;/h4-9H2,1-3H3;1H3;2*(H,5,6,7);/p-2
InChIKeyKNNJPVCZRLPYCL-UHFFFAOYSA-L
MW583.09 g/mol
LogP0.05
Rot. Bonds

About CID 139167537

CID 139167537 (PubChem CID 139167537) has the molecular formula C13H24F6GeN4O6S2-2 and a molecular weight of 583.09 g/mol.

Molecular Properties

Compound NameCID 139167537
PubChem CID139167537
Molecular FormulaC13H24F6GeN4O6S2-2
Molecular Weight583.09 g/mol
Exact Mass584.03
IUPAC Name—
SMILESCC#N.CN1CCN(C)CCN(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ge]
InChIInChI=1S/C9H21N3.C2H3N.2CHF3O3S.Ge/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-2-3;2*2-1(3,4)8(5,6)7;/h4-9H2,1-3H3;1H3;2*(H,5,6,7);/p-2
InChIKeyKNNJPVCZRLPYCL-UHFFFAOYSA-L
XLogP0.05
TPSA147.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.09
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139167537?
The IUPAC name of CID 139167537 (CID 139167537) is not available.
What is the SMILES notation for CID 139167537?
The canonical SMILES for CID 139167537 is CC#N.CN1CCN(C)CCN(C)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ge].
What is the InChIKey of CID 139167537?
The InChIKey is KNNJPVCZRLPYCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21N3.C2H3N.2CHF3O3S.Ge/c1-10-4-6-11(2)8-9-12(3)7-5-10;1-2-3;2*2-1(3,4)8(5,6)7;/h4-9H2,1-3H3;1H3;2*(H,5,6,7);/p-2.
What are the key properties of CID 139167537?
CID 139167537 has a molecular weight of 583.09 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139167537 is sourced from PubChem (CID 139167537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).