(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide

C20H45N3O4 — CID 163424136

IUPAC(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide
SMILESCCCCCC[C@@H](CCC)[NH+]([O-])ONO[NH+]([O-])[C@@H](CCC)CCCCCC
InChIInChI=1S/C20H45N3O4/c1-5-9-11-13-17-19(15-7-3)22(24)26-21-27-23(25)20(16-8-4)18-14-12-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+
InChIKeyALAHOSQKCZLODX-BGYRXZFFSA-N
MW391.60 g/mol
LogP3.31
Rot. Bonds20

About (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide

(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide (PubChem CID 163424136) has the molecular formula C20H45N3O4 and a molecular weight of 391.60 g/mol. Its IUPAC name is (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide.

Molecular Properties

Compound Name(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide
PubChem CID163424136
Molecular FormulaC20H45N3O4
Molecular Weight391.60 g/mol
Exact Mass391.34
IUPAC Name(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide
SMILESCCCCCC[C@@H](CCC)[NH+]([O-])ONO[NH+]([O-])[C@@H](CCC)CCCCCC
InChIInChI=1S/C20H45N3O4/c1-5-9-11-13-17-19(15-7-3)22(24)26-21-27-23(25)20(16-8-4)18-14-12-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+
InChIKeyALAHOSQKCZLODX-BGYRXZFFSA-N
XLogP3.31
TPSA85.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methylnonacosan-12-amine oxide
CID 122611091
N-methylheptacosan-12-amine oxide
CID 122611820
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
7,8-dipropyltetradecane
CID 530307
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
8,9-dibutylhexadecane
CID 530025
6,7-dipropyldodecane
CID 529940
(4R)-N-[[[(4S)-decan-4-yl]-oxidoamino]oxyamino]oxy-N-oxidodecan-4-amine
CID 163424137
tris(tris(decan-3-yl)azanium);phosphate
CID 23469336
icosan-3-yl(dimethyl)azanium chloride
CID 87849706

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide?
The IUPAC name of (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide (CID 163424136) is (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide.
What is the SMILES notation for (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide?
The canonical SMILES for (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide is CCCCCC[C@@H](CCC)[NH+]([O-])ONO[NH+]([O-])[C@@H](CCC)CCCCCC.
What is the InChIKey of (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide?
The InChIKey is ALAHOSQKCZLODX-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H45N3O4/c1-5-9-11-13-17-19(15-7-3)22(24)26-21-27-23(25)20(16-8-4)18-14-12-10-6-2/h19-23H,5-18H2,1-4H3/t19-,20+.
What are the key properties of (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide?
(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide has a molecular weight of 391.60 g/mol, XLogP of 3.31, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide is sourced from PubChem (CID 163424136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).