[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium

C16H31IN3O7V- — CID 163556267

IUPAC[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCC(C)C(=O)CON.[CH2-]I.[V]
InChIInChI=1S/C15H29N3O7.CH2I.V/c1-4-17-14(20)23-8-12(9-24-15(21)18-5-2)22-7-6-11(3)13(19)10-25-16;1-2;/h11-12H,4-10,16H2,1-3H3,(H,17,20)(H,18,21);1H2;/q;-1;
InChIKeyGVBBFEFNCYTCEM-UHFFFAOYSA-N
MW555.29 g/mol
LogP1.56
Rot. Bonds13

About [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium

[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium (PubChem CID 163556267) has the molecular formula C16H31IN3O7V- and a molecular weight of 555.29 g/mol. Its IUPAC name is [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium.

Molecular Properties

Compound Name[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium
PubChem CID163556267
Molecular FormulaC16H31IN3O7V-
Molecular Weight555.29 g/mol
Exact Mass555.07
IUPAC Name[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCC(C)C(=O)CON.[CH2-]I.[V]
InChIInChI=1S/C15H29N3O7.CH2I.V/c1-4-17-14(20)23-8-12(9-24-15(21)18-5-2)22-7-6-11(3)13(19)10-25-16;1-2;/h11-12H,4-10,16H2,1-3H3,(H,17,20)(H,18,21);1H2;/q;-1;
InChIKeyGVBBFEFNCYTCEM-UHFFFAOYSA-N
XLogP1.56
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(ethylcarbamoyloxy)-2-(3-methyl-4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729878
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;carbanide;vanadium
CID 163544048
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
CID 163544049
[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
CID 163556268

Frequently Asked Questions

What is the IUPAC name of [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium?
The IUPAC name of [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium (CID 163556267) is [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium.
What is the SMILES notation for [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium?
The canonical SMILES for [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium is CCNC(=O)OCC(COC(=O)NCC)OCCC(C)C(=O)CON.[CH2-]I.[V].
What is the InChIKey of [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium?
The InChIKey is GVBBFEFNCYTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O7.CH2I.V/c1-4-17-14(20)23-8-12(9-24-15(21)18-5-2)22-7-6-11(3)13(19)10-25-16;1-2;/h11-12H,4-10,16H2,1-3H3,(H,17,20)(H,18,21);1H2;/q;-1;.
What are the key properties of [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium?
[2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium has a molecular weight of 555.29 g/mol, XLogP of 1.56, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-aminooxy-3-methyl-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;iodomethane;vanadium is sourced from PubChem (CID 163556267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).