diaminomethylideneazanium;propane-1-sulfonate

C4H13N3O3S — CID 177256519

IUPACdiaminomethylideneazanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyRJKVRVNBAOYSNA-UHFFFAOYSA-N
MW183.23 g/mol
LogP-3.04
Rot. Bonds2

About diaminomethylideneazanium;propane-1-sulfonate

diaminomethylideneazanium;propane-1-sulfonate (PubChem CID 177256519) has the molecular formula C4H13N3O3S and a molecular weight of 183.23 g/mol. Its IUPAC name is diaminomethylideneazanium;propane-1-sulfonate.

Molecular Properties

Compound Namediaminomethylideneazanium;propane-1-sulfonate
PubChem CID177256519
Molecular FormulaC4H13N3O3S
Molecular Weight183.23 g/mol
Exact Mass183.07
IUPAC Namediaminomethylideneazanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyRJKVRVNBAOYSNA-UHFFFAOYSA-N
XLogP-3.04
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-3.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Butylsulfonylguanidine
CID 129801686
Einecs 282-180-2
CID 44153603
Guanidine;3-sulfanylpropane-1-sulfonic acid
CID 13862882
methyl N'-propylsulfonylcarbamimidothioate
CID 20481965
2-(3-Methylbutylsulfonyl)guanidine
CID 20712422
Ethanesulfonic acid;guanidine
CID 21459708
N-(Ethanesulfonyl)guanidine
CID 46256414
methyl N'-propylsulfonylcarbamimidothioate
CID 57112087
N-carbamimidoylpropane-2-sulfonamide
CID 57589885
2-Pentylsulfonylguanidine
CID 87966228
3-Carbamimidoylselanylpropane-1-sulfonic acid
CID 154091685
Guanidine;1-sulfanylpropane-1-sulfonic acid
CID 159644054

Frequently Asked Questions

What is the IUPAC name of diaminomethylideneazanium;propane-1-sulfonate?
The IUPAC name of diaminomethylideneazanium;propane-1-sulfonate (CID 177256519) is diaminomethylideneazanium;propane-1-sulfonate.
What is the SMILES notation for diaminomethylideneazanium;propane-1-sulfonate?
The canonical SMILES for diaminomethylideneazanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].NC(N)=[NH2+].
What is the InChIKey of diaminomethylideneazanium;propane-1-sulfonate?
The InChIKey is RJKVRVNBAOYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.CH5N3/c1-2-3-7(4,5)6;2-1(3)4/h2-3H2,1H3,(H,4,5,6);(H5,2,3,4).
What are the key properties of diaminomethylideneazanium;propane-1-sulfonate?
diaminomethylideneazanium;propane-1-sulfonate has a molecular weight of 183.23 g/mol, XLogP of -3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;propane-1-sulfonate is sourced from PubChem (CID 177256519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).