CID 175070344

C9H22NNiO5S — CID 175070344

IUPAC—
SMILESNC(=O)O.O=[S-](=O)O.[CH2-]CCC.[CH2-]CCC.[Ni+3]
InChIInChI=1S/2C4H9.CH3NO2.Ni.HO3S/c2*1-3-4-2;2-1(3)4;;1-4(2)3/h2*1,3-4H2,2H3;2H2,(H,3,4);;(H,1,2,3)/q2*-1;;+3;-1
InChIKeyKIGAKBCZVWHXBC-UHFFFAOYSA-N
MW315.04 g/mol
LogP2.63
Rot. Bonds2

About CID 175070344

CID 175070344 (PubChem CID 175070344) has the molecular formula C9H22NNiO5S and a molecular weight of 315.04 g/mol.

Molecular Properties

Compound NameCID 175070344
PubChem CID175070344
Molecular FormulaC9H22NNiO5S
Molecular Weight315.04 g/mol
Exact Mass314.06
IUPAC Name—
SMILESNC(=O)O.O=[S-](=O)O.[CH2-]CCC.[CH2-]CCC.[Ni+3]
InChIInChI=1S/2C4H9.CH3NO2.Ni.HO3S/c2*1-3-4-2;2-1(3)4;;1-4(2)3/h2*1,3-4H2,2H3;2H2,(H,3,4);;(H,1,2,3)/q2*-1;;+3;-1
InChIKeyKIGAKBCZVWHXBC-UHFFFAOYSA-N
XLogP2.63
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.04
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175070344?
The IUPAC name of CID 175070344 (CID 175070344) is not available.
What is the SMILES notation for CID 175070344?
The canonical SMILES for CID 175070344 is NC(=O)O.O=[S-](=O)O.[CH2-]CCC.[CH2-]CCC.[Ni+3].
What is the InChIKey of CID 175070344?
The InChIKey is KIGAKBCZVWHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9.CH3NO2.Ni.HO3S/c2*1-3-4-2;2-1(3)4;;1-4(2)3/h2*1,3-4H2,2H3;2H2,(H,3,4);;(H,1,2,3)/q2*-1;;+3;-1.
What are the key properties of CID 175070344?
CID 175070344 has a molecular weight of 315.04 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175070344 is sourced from PubChem (CID 175070344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).