3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate

C86H147BrF3N7O10 — CID 159491029

IUPAC3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate
SMILESC.C.C.C.C1CCOC1.CC(=O)c1cc(C)ccn1.CCCCC(CC)CBr.CCCCC(CC)CCc1ccnc(C(=O)CC(=O)C(F)(F)F)c1.CCCCC(CC)CCc1ccnc(C(C)=O)c1.CCCCC(CC)CCc1ccnc(C2(C)OCCO2)c1.Cc1ccnc(C2(C)OCCO2)c1.NN.O
InChIInChI=1S/C18H24F3NO2.C18H29NO2.C16H25NO.C10H13NO2.C8H17Br.C8H9NO.C4H8O.4CH4.H4N2.H2O/c1-3-5-6-13(4-2)7-8-14-9-10-22-15(11-14)16(23)12-17(24)18(19,20)21;1-4-6-7-15(5-2)8-9-16-10-11-19-17(14-16)18(3)20-12-13-21-18;1-4-6-7-14(5-2)8-9-15-10-11-17-16(12-15)13(3)18;1-8-3-4-11-9(7-8)10(2)12-5-6-13-10;1-3-5-6-8(4-2)7-9;1-6-3-4-9-8(5-6)7(2)10;1-2-4-5-3-1;;;;;1-2;/h9-11,13H,3-8,12H2,1-2H3;10-11,14-15H,4-9,12-13H2,1-3H3;10-12,14H,4-9H2,1-3H3;3-4,7H,5-6H2,1-2H3;8H,3-7H2,1-2H3;3-5H,1-2H3;1-4H2;4*1H4;1-2H2;1H2
InChIKeyYZCKNBALFQAXDE-UHFFFAOYSA-N
MW1576.06 g/mol
LogP21.95
Rot. Bonds33

About 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate

3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate (PubChem CID 159491029) has the molecular formula C86H147BrF3N7O10 and a molecular weight of 1576.06 g/mol. Its IUPAC name is 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate.

Molecular Properties

Compound Name3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate
PubChem CID159491029
Molecular FormulaC86H147BrF3N7O10
Molecular Weight1576.06 g/mol
Exact Mass1574.03
IUPAC Name3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate
SMILESC.C.C.C.C1CCOC1.CC(=O)c1cc(C)ccn1.CCCCC(CC)CBr.CCCCC(CC)CCc1ccnc(C(=O)CC(=O)C(F)(F)F)c1.CCCCC(CC)CCc1ccnc(C(C)=O)c1.CCCCC(CC)CCc1ccnc(C2(C)OCCO2)c1.Cc1ccnc(C2(C)OCCO2)c1.NN.O
InChIInChI=1S/C18H24F3NO2.C18H29NO2.C16H25NO.C10H13NO2.C8H17Br.C8H9NO.C4H8O.4CH4.H4N2.H2O/c1-3-5-6-13(4-2)7-8-14-9-10-22-15(11-14)16(23)12-17(24)18(19,20)21;1-4-6-7-15(5-2)8-9-16-10-11-19-17(14-16)18(3)20-12-13-21-18;1-4-6-7-14(5-2)8-9-15-10-11-17-16(12-15)13(3)18;1-8-3-4-11-9(7-8)10(2)12-5-6-13-10;1-3-5-6-8(4-2)7-9;1-6-3-4-9-8(5-6)7(2)10;1-2-4-5-3-1;;;;;1-2;/h9-11,13H,3-8,12H2,1-2H3;10-11,14-15H,4-9,12-13H2,1-3H3;10-12,14H,4-9H2,1-3H3;3-4,7H,5-6H2,1-2H3;8H,3-7H2,1-2H3;3-5H,1-2H3;1-4H2;4*1H4;1-2H2;1H2
InChIKeyYZCKNBALFQAXDE-UHFFFAOYSA-N
XLogP21.95
TPSA262.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.06
LogP ≤ 521.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate?
The IUPAC name of 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate (CID 159491029) is 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate.
What is the SMILES notation for 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate?
The canonical SMILES for 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate is C.C.C.C.C1CCOC1.CC(=O)c1cc(C)ccn1.CCCCC(CC)CBr.CCCCC(CC)CCc1ccnc(C(=O)CC(=O)C(F)(F)F)c1.CCCCC(CC)CCc1ccnc(C(C)=O)c1.CCCCC(CC)CCc1ccnc(C2(C)OCCO2)c1.Cc1ccnc(C2(C)OCCO2)c1.NN.O.
What is the InChIKey of 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate?
The InChIKey is YZCKNBALFQAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2.C18H29NO2.C16H25NO.C10H13NO2.C8H17Br.C8H9NO.C4H8O.4CH4.H4N2.H2O/c1-3-5-6-13(4-2)7-8-14-9-10-22-15(11-14)16(23)12-17(24)18(19,20)21;1-4-6-7-15(5-2)8-9-16-10-11-19-17(14-16)18(3)20-12-13-21-18;1-4-6-7-14(5-2)8-9-15-10-11-17-16(12-15)13(3)18;1-8-3-4-11-9(7-8)10(2)12-5-6-13-10;1-3-5-6-8(4-2)7-9;1-6-3-4-9-8(5-6)7(2)10;1-2-4-5-3-1;;;;;1-2;/h9-11,13H,3-8,12H2,1-2H3;10-11,14-15H,4-9,12-13H2,1-3H3;10-12,14H,4-9H2,1-3H3;3-4,7H,5-6H2,1-2H3;8H,3-7H2,1-2H3;3-5H,1-2H3;1-4H2;4*1H4;1-2H2;1H2.
What are the key properties of 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate?
3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate has a molecular weight of 1576.06 g/mol, XLogP of 21.95, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate is sourced from PubChem (CID 159491029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).