calcium;hydride;(octadecylamino) acetate

C20H43CaNO2 — CID 174640254

IUPACcalcium;hydride;(octadecylamino) acetate
SMILESCCCCCCCCCCCCCCCCCCNOC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H41NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-20(2)22;;;/h21H,3-19H2,1-2H3;;;/q;+2;2*-1
InChIKeyKZJITRHBBZQYGZ-UHFFFAOYSA-N
MW369.65 g/mol
LogP6.16
Rot. Bonds18

About calcium;hydride;(octadecylamino) acetate

calcium;hydride;(octadecylamino) acetate (PubChem CID 174640254) has the molecular formula C20H43CaNO2 and a molecular weight of 369.65 g/mol. Its IUPAC name is calcium;hydride;(octadecylamino) acetate.

Molecular Properties

Compound Namecalcium;hydride;(octadecylamino) acetate
PubChem CID174640254
Molecular FormulaC20H43CaNO2
Molecular Weight369.65 g/mol
Exact Mass369.29
IUPAC Namecalcium;hydride;(octadecylamino) acetate
SMILESCCCCCCCCCCCCCCCCCCNOC(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H41NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-20(2)22;;;/h21H,3-19H2,1-2H3;;;/q;+2;2*-1
InChIKeyKZJITRHBBZQYGZ-UHFFFAOYSA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.65
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(pentylamino) acetate
CID 87721742
(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
bis(hexylamino) (Z)-but-2-enedioate
CID 174812524
N-hydroperoxynonan-1-amine
CID 173164442
(2-oxopentadecylamino) acetate
CID 22930881
[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
CID 141268491
disodium;(2-aminoethylamino) acetate;hydride
CID 173366093
bis(butylamino) propanedioate
CID 175326420
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(octadecylamino) acetate?
The IUPAC name of calcium;hydride;(octadecylamino) acetate (CID 174640254) is calcium;hydride;(octadecylamino) acetate.
What is the SMILES notation for calcium;hydride;(octadecylamino) acetate?
The canonical SMILES for calcium;hydride;(octadecylamino) acetate is CCCCCCCCCCCCCCCCCCNOC(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(octadecylamino) acetate?
The InChIKey is KZJITRHBBZQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-20(2)22;;;/h21H,3-19H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;(octadecylamino) acetate?
calcium;hydride;(octadecylamino) acetate has a molecular weight of 369.65 g/mol, XLogP of 6.16, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(octadecylamino) acetate is sourced from PubChem (CID 174640254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).