butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane

C37H65N5 — CID 162360877

IUPACbutane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane
SMILESC=C.CC.CCC.CCCC.CCc1c(C)nc2nc(C)nn2c1C.c1cc(N2CCCC2)ccc1C1CCCCC1
InChIInChI=1S/C16H23N.C10H14N4.C4H10.C3H8.C2H6.C2H4/c1-2-6-14(7-3-1)15-8-10-16(11-9-15)17-12-4-5-13-17;1-5-9-6(2)11-10-12-8(4)13-14(10)7(9)3;1-3-4-2;1-3-2;2*1-2/h8-11,14H,1-7,12-13H2;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1-2H2
InChIKeyZAAZQXNUMMZERP-UHFFFAOYSA-N
MW579.96 g/mol
LogP11.00
Rot. Bonds4

About butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane

butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane (PubChem CID 162360877) has the molecular formula C37H65N5 and a molecular weight of 579.96 g/mol. Its IUPAC name is butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane.

Molecular Properties

Compound Namebutane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane
PubChem CID162360877
Molecular FormulaC37H65N5
Molecular Weight579.96 g/mol
Exact Mass579.52
IUPAC Namebutane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane
SMILESC=C.CC.CCC.CCCC.CCc1c(C)nc2nc(C)nn2c1C.c1cc(N2CCCC2)ccc1C1CCCCC1
InChIInChI=1S/C16H23N.C10H14N4.C4H10.C3H8.C2H6.C2H4/c1-2-6-14(7-3-1)15-8-10-16(11-9-15)17-12-4-5-13-17;1-5-9-6(2)11-10-12-8(4)13-14(10)7(9)3;1-3-4-2;1-3-2;2*1-2/h8-11,14H,1-7,12-13H2;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1-2H2
InChIKeyZAAZQXNUMMZERP-UHFFFAOYSA-N
XLogP11.00
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane?
The IUPAC name of butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane (CID 162360877) is butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane.
What is the SMILES notation for butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane?
The canonical SMILES for butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane is C=C.CC.CCC.CCCC.CCc1c(C)nc2nc(C)nn2c1C.c1cc(N2CCCC2)ccc1C1CCCCC1.
What is the InChIKey of butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane?
The InChIKey is ZAAZQXNUMMZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C10H14N4.C4H10.C3H8.C2H6.C2H4/c1-2-6-14(7-3-1)15-8-10-16(11-9-15)17-12-4-5-13-17;1-5-9-6(2)11-10-12-8(4)13-14(10)7(9)3;1-3-4-2;1-3-2;2*1-2/h8-11,14H,1-7,12-13H2;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1-2H2.
What are the key properties of butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane?
butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane has a molecular weight of 579.96 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-(4-cyclohexylphenyl)pyrrolidine;ethane;ethene;6-ethyl-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;propane is sourced from PubChem (CID 162360877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).