chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)

C63H114CrN3O9 — CID 173332021

IUPACchromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Cr+3]
InChIInChI=1S/3C21H39NO3.Cr/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h3*10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;;;+3/p-3/b3*11-10-;
InChIKeyJNPLJKVZDHPQOT-FUZXWUMZSA-K
MW1109.61 g/mol
LogP12.69
Rot. Bonds51

About chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)

chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate) (PubChem CID 173332021) has the molecular formula C63H114CrN3O9 and a molecular weight of 1109.61 g/mol. Its IUPAC name is chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate).

Molecular Properties

Compound Namechromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
PubChem CID173332021
Molecular FormulaC63H114CrN3O9
Molecular Weight1109.61 g/mol
Exact Mass1108.80
IUPAC Namechromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Cr+3]
InChIInChI=1S/3C21H39NO3.Cr/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h3*10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;;;+3/p-3/b3*11-10-;
InChIKeyJNPLJKVZDHPQOT-FUZXWUMZSA-K
XLogP12.69
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.61
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-[methyl(tetradecanoyl)amino]acetate)
CID 168911681
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
CID 174638306
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
CID 102117313

Frequently Asked Questions

What is the IUPAC name of chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)?
The IUPAC name of chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate) (CID 173332021) is chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate).
What is the SMILES notation for chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)?
The canonical SMILES for chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate) is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Cr+3].
What is the InChIKey of chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)?
The InChIKey is JNPLJKVZDHPQOT-FUZXWUMZSA-K. The full InChI is InChI=1S/3C21H39NO3.Cr/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h3*10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;;;+3/p-3/b3*11-10-;.
What are the key properties of chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)?
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate) has a molecular weight of 1109.61 g/mol, XLogP of 12.69, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate) is sourced from PubChem (CID 173332021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).