bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)

C14H38N2O12S6 — CID 173463882

IUPACbis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
SMILESCCNCC.CCNCC.O=S(=O)(O)CCC(S)S(=O)(=O)O.O=S(=O)(O)CCC(S)S(=O)(=O)O
InChIInChI=1S/2C4H11N.2C3H8O6S3/c2*1-3-5-4-2;2*4-11(5,6)2-1-3(10)12(7,8)9/h2*5H,3-4H2,1-2H3;2*3,10H,1-2H2,(H,4,5,6)(H,7,8,9)
InChIKeyQTPSKBHWXRKHEB-UHFFFAOYSA-N
MW618.86 g/mol
LogP0.05
Rot. Bonds12

About bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)

bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) (PubChem CID 173463882) has the molecular formula C14H38N2O12S6 and a molecular weight of 618.86 g/mol. Its IUPAC name is bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid).

Molecular Properties

Compound Namebis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
PubChem CID173463882
Molecular FormulaC14H38N2O12S6
Molecular Weight618.86 g/mol
Exact Mass618.07
IUPAC Namebis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
SMILESCCNCC.CCNCC.O=S(=O)(O)CCC(S)S(=O)(=O)O.O=S(=O)(O)CCC(S)S(=O)(=O)O
InChIInChI=1S/2C4H11N.2C3H8O6S3/c2*1-3-5-4-2;2*4-11(5,6)2-1-3(10)12(7,8)9/h2*5H,3-4H2,1-2H3;2*3,10H,1-2H2,(H,4,5,6)(H,7,8,9)
InChIKeyQTPSKBHWXRKHEB-UHFFFAOYSA-N
XLogP0.05
TPSA241.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 50.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
pentane-1,3,5-trisulfonic acid
CID 89390936
2-(ethylamino)ethane-1,1-disulfonic acid
CID 154166868
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
ethylaminomethanesulfonic acid;hydrochloride
CID 174940745
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
heptane-1,3,5-trisulfonic acid
CID 59142045
(2S)-2-ethyl-4-sulfobutanethioic S-acid
CID 87588089
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
N-ethylethanamine;sulfuryl dichloride
CID 174619621

Frequently Asked Questions

What is the IUPAC name of bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)?
The IUPAC name of bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) (CID 173463882) is bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid).
What is the SMILES notation for bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)?
The canonical SMILES for bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) is CCNCC.CCNCC.O=S(=O)(O)CCC(S)S(=O)(=O)O.O=S(=O)(O)CCC(S)S(=O)(=O)O.
What is the InChIKey of bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)?
The InChIKey is QTPSKBHWXRKHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.2C3H8O6S3/c2*1-3-5-4-2;2*4-11(5,6)2-1-3(10)12(7,8)9/h2*5H,3-4H2,1-2H3;2*3,10H,1-2H2,(H,4,5,6)(H,7,8,9).
What are the key properties of bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)?
bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) has a molecular weight of 618.86 g/mol, XLogP of 0.05, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid) is sourced from PubChem (CID 173463882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).