CID 173434683

C13H35N4O4S- — CID 173434683

IUPAC—
SMILESCCN(CC)CC.CCN(CC)CC.NC(=O)O.NS(=O)[O-]
InChIInChI=1S/2C6H15N.CH3NO2.H3NO2S/c2*1-4-7(5-2)6-3;2-1(3)4;1-4(2)3/h2*4-6H2,1-3H3;2H2,(H,3,4);1H2,(H,2,3)/p-1
InChIKeyDFENEGGXRBOUKU-UHFFFAOYSA-M
MW343.51 g/mol
LogP1.06
Rot. Bonds6

About CID 173434683

CID 173434683 (PubChem CID 173434683) has the molecular formula C13H35N4O4S- and a molecular weight of 343.51 g/mol.

Molecular Properties

Compound NameCID 173434683
PubChem CID173434683
Molecular FormulaC13H35N4O4S-
Molecular Weight343.51 g/mol
Exact Mass343.24
IUPAC Name—
SMILESCCN(CC)CC.CCN(CC)CC.NC(=O)O.NS(=O)[O-]
InChIInChI=1S/2C6H15N.CH3NO2.H3NO2S/c2*1-4-7(5-2)6-3;2-1(3)4;1-4(2)3/h2*4-6H2,1-3H3;2H2,(H,3,4);1H2,(H,2,3)/p-1
InChIKeyDFENEGGXRBOUKU-UHFFFAOYSA-M
XLogP1.06
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173434683?
The IUPAC name of CID 173434683 (CID 173434683) is not available.
What is the SMILES notation for CID 173434683?
The canonical SMILES for CID 173434683 is CCN(CC)CC.CCN(CC)CC.NC(=O)O.NS(=O)[O-].
What is the InChIKey of CID 173434683?
The InChIKey is DFENEGGXRBOUKU-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H15N.CH3NO2.H3NO2S/c2*1-4-7(5-2)6-3;2-1(3)4;1-4(2)3/h2*4-6H2,1-3H3;2H2,(H,3,4);1H2,(H,2,3)/p-1.
What are the key properties of CID 173434683?
CID 173434683 has a molecular weight of 343.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173434683 is sourced from PubChem (CID 173434683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).