disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium

C9H20NNa2O3S2+ — CID 172818005

IUPACdisodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
SMILESNCCCCCCCCC[S+]=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H21NO3S2.2Na/c10-8-6-4-2-1-3-5-7-9-14-15(11,12)13;;/h1-10H2,(H-,11,12,13);;/q;2*+1/p-1
InChIKeyTVHPNALLWIKHGV-UHFFFAOYSA-M
MW300.38 g/mol
LogP-4.77
Rot. Bonds9

About disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium

disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172818005) has the molecular formula C9H20NNa2O3S2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Namedisodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172818005
Molecular FormulaC9H20NNa2O3S2+
Molecular Weight300.38 g/mol
Exact Mass300.07
IUPAC Namedisodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
SMILESNCCCCCCCCC[S+]=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H21NO3S2.2Na/c10-8-6-4-2-1-3-5-7-9-14-15(11,12)13;;/h1-10H2,(H-,11,12,13);;/q;2*+1/p-1
InChIKeyTVHPNALLWIKHGV-UHFFFAOYSA-M
XLogP-4.77
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-4.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium (CID 172818005) is disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium is NCCCCCCCCC[S+]=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is TVHPNALLWIKHGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO3S2.2Na/c10-8-6-4-2-1-3-5-7-9-14-15(11,12)13;;/h1-10H2,(H-,11,12,13);;/q;2*+1/p-1.
What are the key properties of disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium?
disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 300.38 g/mol, XLogP of -4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-aminononyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172818005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).