acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate

C137H146ClIN2O5 — CID 160598086

IUPACacetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.CC#CC.CC#CC#CC#CC.CC#CC#CC#CC#CC#CC.CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1.CI.N.O.O=O
InChIInChI=1S/C14H16ClNO2.C14H2.C13H4.C12H6.C11H4.C10H2.C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.C3H4.C2H2.CH3I.18CH4.H3N.O2.H2O/c1-10(2)9-16-13(17)8-12(15)14(16,18)11-6-4-3-5-7-11;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2;;;;;;;;;;;;;;;;;;;;1-2;/h3-8,10,18H,9H2,1-2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H3;18*1H4;1H3;;1H2
InChIKeyVKCIEBAOQALCPQ-UHFFFAOYSA-N
MW2063.04 g/mol
LogP22.39
Rot. Bonds3

About acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate

acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate (PubChem CID 160598086) has the molecular formula C137H146ClIN2O5 and a molecular weight of 2063.04 g/mol. Its IUPAC name is acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate.

Molecular Properties

Compound Nameacetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate
PubChem CID160598086
Molecular FormulaC137H146ClIN2O5
Molecular Weight2063.04 g/mol
Exact Mass2061.00
IUPAC Nameacetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.CC#CC.CC#CC#CC#CC.CC#CC#CC#CC#CC#CC.CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1.CI.N.O.O=O
InChIInChI=1S/C14H16ClNO2.C14H2.C13H4.C12H6.C11H4.C10H2.C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.C3H4.C2H2.CH3I.18CH4.H3N.O2.H2O/c1-10(2)9-16-13(17)8-12(15)14(16,18)11-6-4-3-5-7-11;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2;;;;;;;;;;;;;;;;;;;;1-2;/h3-8,10,18H,9H2,1-2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H3;18*1H4;1H3;;1H2
InChIKeyVKCIEBAOQALCPQ-UHFFFAOYSA-N
XLogP22.39
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002063.04
LogP ≤ 522.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate?
The IUPAC name of acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate (CID 160598086) is acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate.
What is the SMILES notation for acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate?
The canonical SMILES for acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.CC#CC.CC#CC#CC#CC.CC#CC#CC#CC#CC#CC.CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1.CI.N.O.O=O.
What is the InChIKey of acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate?
The InChIKey is VKCIEBAOQALCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2.C14H2.C13H4.C12H6.C11H4.C10H2.C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.C3H4.C2H2.CH3I.18CH4.H3N.O2.H2O/c1-10(2)9-16-13(17)8-12(15)14(16,18)11-6-4-3-5-7-11;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2;;;;;;;;;;;;;;;;;;;;1-2;/h3-8,10,18H,9H2,1-2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H3;18*1H4;1H3;;1H2.
What are the key properties of acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate?
acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate has a molecular weight of 2063.04 g/mol, XLogP of 22.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne;hydrate is sourced from PubChem (CID 160598086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).