sodium;hydrogen sulfite;oct-1-ene-1,1-diamine

C8H19N2NaO3S — CID 86751100

IUPACsodium;hydrogen sulfite;oct-1-ene-1,1-diamine
SMILESCCCCCCC=C(N)N.O=S([O-])O.[Na+]
InChIInChI=1S/C8H18N2.Na.H2O3S/c1-2-3-4-5-6-7-8(9)10;;1-4(2)3/h7H,2-6,9-10H2,1H3;;(H2,1,2,3)/q;+1;/p-1
InChIKeyPSLLFMGOTMYIOR-UHFFFAOYSA-M
MW246.31 g/mol
LogP-1.94
Rot. Bonds5

About sodium;hydrogen sulfite;oct-1-ene-1,1-diamine

sodium;hydrogen sulfite;oct-1-ene-1,1-diamine (PubChem CID 86751100) has the molecular formula C8H19N2NaO3S and a molecular weight of 246.31 g/mol. Its IUPAC name is sodium;hydrogen sulfite;oct-1-ene-1,1-diamine.

Molecular Properties

Compound Namesodium;hydrogen sulfite;oct-1-ene-1,1-diamine
PubChem CID86751100
Molecular FormulaC8H19N2NaO3S
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Namesodium;hydrogen sulfite;oct-1-ene-1,1-diamine
SMILESCCCCCCC=C(N)N.O=S([O-])O.[Na+]
InChIInChI=1S/C8H18N2.Na.H2O3S/c1-2-3-4-5-6-7-8(9)10;;1-4(2)3/h7H,2-6,9-10H2,1H3;;(H2,1,2,3)/q;+1;/p-1
InChIKeyPSLLFMGOTMYIOR-UHFFFAOYSA-M
XLogP-1.94
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tricos-1-ene-1,1-diamine
CID 141373485
hydrogen sulfite;trimethyl(octyl)phosphanium
CID 173242970
undec-3-en-3-amine
CID 151904505
1-chlorooctadec-1-en-1-amine
CID 173460084
2-methylnonacos-2-enamide
CID 141002865
(Z)-2-hydroxyoctadec-2-enamide
CID 166667258
(E)-2-methylhexadec-2-enamide
CID 87240184
(E)-oct-2-en-2-amine
CID 87259480
(E)-octadec-9-en-9-amine
CID 146566069
2-dodecylpentadec-2-enamide
CID 173002797
lithium;octane;sulfite
CID 122668940
undec-1-ene-1,1-diol
CID 87556705

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfite;oct-1-ene-1,1-diamine?
The IUPAC name of sodium;hydrogen sulfite;oct-1-ene-1,1-diamine (CID 86751100) is sodium;hydrogen sulfite;oct-1-ene-1,1-diamine.
What is the SMILES notation for sodium;hydrogen sulfite;oct-1-ene-1,1-diamine?
The canonical SMILES for sodium;hydrogen sulfite;oct-1-ene-1,1-diamine is CCCCCCC=C(N)N.O=S([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfite;oct-1-ene-1,1-diamine?
The InChIKey is PSLLFMGOTMYIOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2.Na.H2O3S/c1-2-3-4-5-6-7-8(9)10;;1-4(2)3/h7H,2-6,9-10H2,1H3;;(H2,1,2,3)/q;+1;/p-1.
What are the key properties of sodium;hydrogen sulfite;oct-1-ene-1,1-diamine?
sodium;hydrogen sulfite;oct-1-ene-1,1-diamine has a molecular weight of 246.31 g/mol, XLogP of -1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfite;oct-1-ene-1,1-diamine is sourced from PubChem (CID 86751100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).