calcium;2-[dodecyl(methyl)amino]acetic acid;hydride

C15H33CaNO2 — CID 173195427

IUPACcalcium;2-[dodecyl(methyl)amino]acetic acid;hydride
SMILESCCCCCCCCCCCCN(C)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H31NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;;;/h3-14H2,1-2H3,(H,17,18);;;/q;+2;2*-1
InChIKeyQPDFXDCFTCPLLR-UHFFFAOYSA-N
MW299.51 g/mol
LogP3.77
Rot. Bonds13

About calcium;2-[dodecyl(methyl)amino]acetic acid;hydride

calcium;2-[dodecyl(methyl)amino]acetic acid;hydride (PubChem CID 173195427) has the molecular formula C15H33CaNO2 and a molecular weight of 299.51 g/mol. Its IUPAC name is calcium;2-[dodecyl(methyl)amino]acetic acid;hydride.

Molecular Properties

Compound Namecalcium;2-[dodecyl(methyl)amino]acetic acid;hydride
PubChem CID173195427
Molecular FormulaC15H33CaNO2
Molecular Weight299.51 g/mol
Exact Mass299.21
IUPAC Namecalcium;2-[dodecyl(methyl)amino]acetic acid;hydride
SMILESCCCCCCCCCCCCN(C)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H31NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;;;/h3-14H2,1-2H3,(H,17,18);;;/q;+2;2*-1
InChIKeyQPDFXDCFTCPLLR-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[hexyl(methyl)amino]acetic acid
CID 10197909
sodium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]acetic acid
CID 173150786
CID 175691968
CID 175691968
CID 87747954
CID 87747954
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
CID 155195867
CID 155195867
2-[methyl(tridecyl)amino]acetamide
CID 175737609
2-[methyl(propyl)amino]acetic acid;pentan-1-amine
CID 175371891
2-[di(pentadecyl)amino]acetic acid
CID 101313622
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
CID 154414053
2-[methyl(propyl)amino]acetic acid;hydrochloride
CID 50988218

Frequently Asked Questions

What is the IUPAC name of calcium;2-[dodecyl(methyl)amino]acetic acid;hydride?
The IUPAC name of calcium;2-[dodecyl(methyl)amino]acetic acid;hydride (CID 173195427) is calcium;2-[dodecyl(methyl)amino]acetic acid;hydride.
What is the SMILES notation for calcium;2-[dodecyl(methyl)amino]acetic acid;hydride?
The canonical SMILES for calcium;2-[dodecyl(methyl)amino]acetic acid;hydride is CCCCCCCCCCCCN(C)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-[dodecyl(methyl)amino]acetic acid;hydride?
The InChIKey is QPDFXDCFTCPLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(17)18;;;/h3-14H2,1-2H3,(H,17,18);;;/q;+2;2*-1.
What are the key properties of calcium;2-[dodecyl(methyl)amino]acetic acid;hydride?
calcium;2-[dodecyl(methyl)amino]acetic acid;hydride has a molecular weight of 299.51 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[dodecyl(methyl)amino]acetic acid;hydride is sourced from PubChem (CID 173195427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).