1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene

C158H275N18O+ — CID 161443019

IUPAC1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene
SMILESC=C(CC(C)C)NC(C)C.C=C(NC(C)C)C(C)C.CC(C)/C=C/C(C)C.CC(C)/N=N/C(C)C.CC(C)C#CC(C)C.CC(C)C1=CC=C(C(C)C)C1.CC(C)Cc1cn(CC(C)C)nn1.CC(C)Cn1c[n+](CC(C)C)nn1.CC(C)Nc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cnc(C(C)C)nc1
InChIInChI=1S/C12H19N.C12H18O.C12H18.3C11H17N.C11H18.C10H19N3.C10H16N2.C10H17N.C9H19N4.C9H19N.C8H17N.C8H16.C8H14.C6H14N2/c2*1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;3*1-8(2)10-5-6-11(9(3)4)12-7-10;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-10-7-13(12-11-10)6-9(3)4;1-7(2)9-5-11-10(8(3)4)12-6-9;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-12-7-13(11-10-12)6-9(3)4;1-7(2)6-9(5)10-8(3)4;1-6(2)8(5)9-7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7-8-6(3)4/h5-10,13H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;3*5-9H,1-4H3;5-6,8-9H,7H2,1-4H3;7-9H,5-6H2,1-4H3;5-8H,1-4H3;5-9H,1-4H3;7-9H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3;6-7,9H,5H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3;5-6H,1-4H3/q;;;;;;;;;;+1;;;;;/b;;;;;;;;;;;;;6-5+;;8-7+
InChIKeyJPYJZBLQWGNYPE-MIUGTKCZSA-N
MW2443.06 g/mol
LogP45.74
Rot. Bonds39

About 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene

1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene (PubChem CID 161443019) has the molecular formula C158H275N18O+ and a molecular weight of 2443.06 g/mol. Its IUPAC name is 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene
PubChem CID161443019
Molecular FormulaC158H275N18O+
Molecular Weight2443.06 g/mol
Exact Mass2441.20
IUPAC Name1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene
SMILESC=C(CC(C)C)NC(C)C.C=C(NC(C)C)C(C)C.CC(C)/C=C/C(C)C.CC(C)/N=N/C(C)C.CC(C)C#CC(C)C.CC(C)C1=CC=C(C(C)C)C1.CC(C)Cc1cn(CC(C)C)nn1.CC(C)Cn1c[n+](CC(C)C)nn1.CC(C)Nc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cnc(C(C)C)nc1
InChIInChI=1S/C12H19N.C12H18O.C12H18.3C11H17N.C11H18.C10H19N3.C10H16N2.C10H17N.C9H19N4.C9H19N.C8H17N.C8H16.C8H14.C6H14N2/c2*1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;3*1-8(2)10-5-6-11(9(3)4)12-7-10;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-10-7-13(12-11-10)6-9(3)4;1-7(2)9-5-11-10(8(3)4)12-6-9;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-12-7-13(11-10-12)6-9(3)4;1-7(2)6-9(5)10-8(3)4;1-6(2)8(5)9-7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7-8-6(3)4/h5-10,13H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;3*5-9H,1-4H3;5-6,8-9H,7H2,1-4H3;7-9H,5-6H2,1-4H3;5-8H,1-4H3;5-9H,1-4H3;7-9H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3;6-7,9H,5H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3;5-6H,1-4H3/q;;;;;;;;;;+1;;;;;/b;;;;;;;;;;;;;6-5+;;8-7+
InChIKeyJPYJZBLQWGNYPE-MIUGTKCZSA-N
XLogP45.74
TPSA204.72 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms177
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002443.06
LogP ≤ 545.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene?
The IUPAC name of 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene (CID 161443019) is 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene.
What is the SMILES notation for 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene?
The canonical SMILES for 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene is C=C(CC(C)C)NC(C)C.C=C(NC(C)C)C(C)C.CC(C)/C=C/C(C)C.CC(C)/N=N/C(C)C.CC(C)C#CC(C)C.CC(C)C1=CC=C(C(C)C)C1.CC(C)Cc1cn(CC(C)C)nn1.CC(C)Cn1c[n+](CC(C)C)nn1.CC(C)Nc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccn(C(C)C)c1.CC(C)c1cnc(C(C)C)nc1.
What is the InChIKey of 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene?
The InChIKey is JPYJZBLQWGNYPE-MIUGTKCZSA-N. The full InChI is InChI=1S/C12H19N.C12H18O.C12H18.3C11H17N.C11H18.C10H19N3.C10H16N2.C10H17N.C9H19N4.C9H19N.C8H17N.C8H16.C8H14.C6H14N2/c2*1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;3*1-8(2)10-5-6-11(9(3)4)12-7-10;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-10-7-13(12-11-10)6-9(3)4;1-7(2)9-5-11-10(8(3)4)12-6-9;1-8(2)10-5-6-11(7-10)9(3)4;1-8(2)5-12-7-13(11-10-12)6-9(3)4;1-7(2)6-9(5)10-8(3)4;1-6(2)8(5)9-7(3)4;2*1-7(2)5-6-8(3)4;1-5(2)7-8-6(3)4/h5-10,13H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;3*5-9H,1-4H3;5-6,8-9H,7H2,1-4H3;7-9H,5-6H2,1-4H3;5-8H,1-4H3;5-9H,1-4H3;7-9H,5-6H2,1-4H3;7-8,10H,5-6H2,1-4H3;6-7,9H,5H2,1-4H3;5-8H,1-4H3;7-8H,1-4H3;5-6H,1-4H3/q;;;;;;;;;;+1;;;;;/b;;;;;;;;;;;;;6-5+;;8-7+.
What are the key properties of 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene?
1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene has a molecular weight of 2443.06 g/mol, XLogP of 45.74, 39 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-methylpropyl)tetrazol-1-ium;1,4-bis(2-methylpropyl)triazole;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;N,4-di(propan-2-yl)aniline;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;di(propan-2-yl)diazene;tris(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)pyrimidine;1,3-di(propan-2-yl)pyrrole;3-methyl-N-propan-2-ylbut-1-en-2-amine;4-methyl-N-propan-2-ylpent-1-en-2-amine;1-propan-2-yl-4-propan-2-yloxybenzene is sourced from PubChem (CID 161443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).