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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Related Compounds

bis(N,N-diethylethanamine);oxalic acid
CID 71339505
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244
N,N-diethylethanamine;methylsulfinylmethane
CID 86583882
N,N-diethylethanamine;methanol;acetate
CID 19101833
carbamic acid;hydrogen sulfite;hydrochloride
CID 174945498
N,N-diethylethanamine;hydroxycarbamic acid
CID 174953323
carbamodithioic acid;N,N-diethylethanamine
CID 71364945
N,N-diethylethanamine;ethane
CID 22114990
potassium;hydrogen sulfite;propanamide
CID 174649785
carbamic acid;2-(diethylaminomethyl)-2-ethylpropane-1,3-diol
CID 21119692
N,N-diethylethanamine;hydroxylamine;methanol;hydrochloride
CID 173254877
N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 175431120

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).