propane-1,2-diamine;bis(2-sulfobutanedioic acid)

C11H22N2O14S2 — CID 23212052

IUPACpropane-1,2-diamine;bis(2-sulfobutanedioic acid)
SMILESCC(N)CN.O=C(O)CC(C(=O)O)S(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/2C4H6O7S.C3H10N2/c2*5-3(6)1-2(4(7)8)12(9,10)11;1-3(5)2-4/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);3H,2,4-5H2,1H3
InChIKeyWCFQAXIQSFRELL-UHFFFAOYSA-N
MW470.43 g/mol
LogP-3.10
Rot. Bonds9

About propane-1,2-diamine;bis(2-sulfobutanedioic acid)

propane-1,2-diamine;bis(2-sulfobutanedioic acid) (PubChem CID 23212052) has the molecular formula C11H22N2O14S2 and a molecular weight of 470.43 g/mol. Its IUPAC name is propane-1,2-diamine;bis(2-sulfobutanedioic acid).

Molecular Properties

Compound Namepropane-1,2-diamine;bis(2-sulfobutanedioic acid)
PubChem CID23212052
Molecular FormulaC11H22N2O14S2
Molecular Weight470.43 g/mol
Exact Mass470.05
IUPAC Namepropane-1,2-diamine;bis(2-sulfobutanedioic acid)
SMILESCC(N)CN.O=C(O)CC(C(=O)O)S(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/2C4H6O7S.C3H10N2/c2*5-3(6)1-2(4(7)8)12(9,10)11;1-3(5)2-4/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);3H,2,4-5H2,1H3
InChIKeyWCFQAXIQSFRELL-UHFFFAOYSA-N
XLogP-3.10
TPSA309.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;2-sulfobutanedioic acid
CID 173197982
2-sulfobutanedioic acid;hydrate
CID 87187855
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CID 174265305
cyanamide;2-sulfobutanedioic acid
CID 172826907
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
dodecanamide;2-sulfobutanedioic acid
CID 22635291
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
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CID 87358391

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diamine;bis(2-sulfobutanedioic acid)?
The IUPAC name of propane-1,2-diamine;bis(2-sulfobutanedioic acid) (CID 23212052) is propane-1,2-diamine;bis(2-sulfobutanedioic acid).
What is the SMILES notation for propane-1,2-diamine;bis(2-sulfobutanedioic acid)?
The canonical SMILES for propane-1,2-diamine;bis(2-sulfobutanedioic acid) is CC(N)CN.O=C(O)CC(C(=O)O)S(=O)(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of propane-1,2-diamine;bis(2-sulfobutanedioic acid)?
The InChIKey is WCFQAXIQSFRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O7S.C3H10N2/c2*5-3(6)1-2(4(7)8)12(9,10)11;1-3(5)2-4/h2*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);3H,2,4-5H2,1H3.
What are the key properties of propane-1,2-diamine;bis(2-sulfobutanedioic acid)?
propane-1,2-diamine;bis(2-sulfobutanedioic acid) has a molecular weight of 470.43 g/mol, XLogP of -3.10, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diamine;bis(2-sulfobutanedioic acid) is sourced from PubChem (CID 23212052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).