dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride

C25H49ClI2N4O4 — CID 159816644

IUPACdimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride
SMILESC.C1CCN(C2CCNCC2)CC1.COC(=O)OC.II.O=C(Cl)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C11H19ClN2O.C10H20N2.C3H6O3.CH4.I2/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-5-3(4)6-2;;1-2/h10H,1-9H2;10-11H,1-9H2;1-2H3;1H4;
InChIKeyNLRUILFHURNCTL-UHFFFAOYSA-N
MW758.95 g/mol
LogP6.33
Rot. Bonds2

About dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride

dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride (PubChem CID 159816644) has the molecular formula C25H49ClI2N4O4 and a molecular weight of 758.95 g/mol. Its IUPAC name is dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride.

Molecular Properties

Compound Namedimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride
PubChem CID159816644
Molecular FormulaC25H49ClI2N4O4
Molecular Weight758.95 g/mol
Exact Mass758.15
IUPAC Namedimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride
SMILESC.C1CCN(C2CCNCC2)CC1.COC(=O)OC.II.O=C(Cl)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C11H19ClN2O.C10H20N2.C3H6O3.CH4.I2/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-5-3(4)6-2;;1-2/h10H,1-9H2;10-11H,1-9H2;1-2H3;1H4;
InChIKeyNLRUILFHURNCTL-UHFFFAOYSA-N
XLogP6.33
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine
CID 158741128

Frequently Asked Questions

What is the IUPAC name of dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride?
The IUPAC name of dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride (CID 159816644) is dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride.
What is the SMILES notation for dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride?
The canonical SMILES for dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride is C.C1CCN(C2CCNCC2)CC1.COC(=O)OC.II.O=C(Cl)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride?
The InChIKey is NLRUILFHURNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O.C10H20N2.C3H6O3.CH4.I2/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-5-3(4)6-2;;1-2/h10H,1-9H2;10-11H,1-9H2;1-2H3;1H4;.
What are the key properties of dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride?
dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride has a molecular weight of 758.95 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride is sourced from PubChem (CID 159816644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).