diazanium;2-hexadecylpropanedioate

C19H42N2O4 — CID 156776490

IUPACdiazanium;2-hexadecylpropanedioate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C19H36O4.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23;;/h17H,2-16H2,1H3,(H,20,21)(H,22,23);2*1H3
InChIKeyQOBFHIOSMNYXNK-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.73
Rot. Bonds17

About diazanium;2-hexadecylpropanedioate

diazanium;2-hexadecylpropanedioate (PubChem CID 156776490) has the molecular formula C19H42N2O4 and a molecular weight of 362.56 g/mol. Its IUPAC name is diazanium;2-hexadecylpropanedioate.

Molecular Properties

Compound Namediazanium;2-hexadecylpropanedioate
PubChem CID156776490
Molecular FormulaC19H42N2O4
Molecular Weight362.56 g/mol
Exact Mass362.31
IUPAC Namediazanium;2-hexadecylpropanedioate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C19H36O4.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23;;/h17H,2-16H2,1H3,(H,20,21)(H,22,23);2*1H3
InChIKeyQOBFHIOSMNYXNK-UHFFFAOYSA-N
XLogP3.73
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
lithium;potassium;2-decylpropanedioate
CID 139411999
lithium;potassium;2-octylpropanedioate
CID 139411809
potassium;sodium;2-octylpropanedioate
CID 139411906
dilithium;2-pentylpropanedioate
CID 139411543
aluminum tris(2-acetylhexadecanoate)
CID 22342207
aluminum tris(2-acetyltetradecanoate)
CID 22342279
2-hexyl-3-methylidenebutanedioate
CID 23311559
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904

Frequently Asked Questions

What is the IUPAC name of diazanium;2-hexadecylpropanedioate?
The IUPAC name of diazanium;2-hexadecylpropanedioate (CID 156776490) is diazanium;2-hexadecylpropanedioate.
What is the SMILES notation for diazanium;2-hexadecylpropanedioate?
The canonical SMILES for diazanium;2-hexadecylpropanedioate is CCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-hexadecylpropanedioate?
The InChIKey is QOBFHIOSMNYXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23;;/h17H,2-16H2,1H3,(H,20,21)(H,22,23);2*1H3.
What are the key properties of diazanium;2-hexadecylpropanedioate?
diazanium;2-hexadecylpropanedioate has a molecular weight of 362.56 g/mol, XLogP of 3.73, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-hexadecylpropanedioate is sourced from PubChem (CID 156776490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).