tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine

C147H254N15O4S+ — CID 159659672

About tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine

tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine (PubChem CID 159659672) has the molecular formula C147H254N15O4S+ and a molecular weight of 2327.82 g/mol. Its IUPAC name is tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine
• PubChem CID: 159659672
• Molecular Formula: C147H254N15O4S+
• Molecular Weight: 2327.82 g/mol
• Exact Mass: 2325.98
• IUPAC Name: tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine
• SMILES: CC(C)(C)C1CCNCC1.CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCC(=O)OC(C)(C)C.CC(C)(C)CN.CC(C)(C)OC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CN1CCC(C(C)(C)C)CC1.CN1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.Cc1nc2cc(C(C)(C)C)ccc2s1
• InChI: InChI=1S/2C15H24N2.C14H27NO2.C12H15NS.C11H24N.C11H22O2.C10H21N.C10H14.C9H19N.3C9H13N.C8H12N2.C5H13N/c1-15(2,3)13-5-7-14(8-6-13)17-11-9-16(4)10-12-17;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-13(2,3)11-7-9-15(10-8-11)12(16)17-14(4,5)6;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-11(2,3)10-6-8-12(4,5)9-7-10;1-10(2,3)8-7-9(12)13-11(4,5)6;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-10-7;1-5(2,3)4-6/h5-8H,9-12H2,1-4H3;5-7,12H,8-11H2,1-4H3;11H,7-10H2,1-6H3;5-7H,1-4H3;10H,6-9H2,1-5H3;7-8H2,1-6H3;9H,5-8H2,1-4H3;4-8H,1-3H3;8,10H,4-7H2,1-3H3;3*4-7H,1-3H3;4-6H,1-3H3;4,6H2,1-3H3/q;;;;+1
• InChIKey: MSQFDRPYPBNIJB-UHFFFAOYSA-N
• XLogP: 36.02
• TPSA: 187.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.82
LogP ≤ 5	36.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine?

The IUPAC name of tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine (CID 159659672) is tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine.

What is the SMILES notation for tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine?

The canonical SMILES for tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine is CC(C)(C)C1CCNCC1.CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCC(=O)OC(C)(C)C.CC(C)(C)CN.CC(C)(C)OC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CN1CCC(C(C)(C)C)CC1.CN1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.Cc1nc2cc(C(C)(C)C)ccc2s1.

What is the InChIKey of tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine?

The InChIKey is MSQFDRPYPBNIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24N2.C14H27NO2.C12H15NS.C11H24N.C11H22O2.C10H21N.C10H14.C9H19N.3C9H13N.C8H12N2.C5H13N/c1-15(2,3)13-5-7-14(8-6-13)17-11-9-16(4)10-12-17;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-13(2,3)11-7-9-15(10-8-11)12(16)17-14(4,5)6;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-11(2,3)10-6-8-12(4,5)9-7-10;1-10(2,3)8-7-9(12)13-11(4,5)6;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-10-7;1-5(2,3)4-6/h5-8H,9-12H2,1-4H3;5-7,12H,8-11H2,1-4H3;11H,7-10H2,1-6H3;5-7H,1-4H3;10H,6-9H2,1-5H3;7-8H2,1-6H3;9H,5-8H2,1-4H3;4-8H,1-3H3;8,10H,4-7H2,1-3H3;3*4-7H,1-3H3;4-6H,1-3H3;4,6H2,1-3H3/q;;;;+1;;;;;;;;;.

What are the key properties of tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine?

tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine has a molecular weight of 2327.82 g/mol, XLogP of 36.02, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl 4,4-dimethylpentanoate;4-tert-butyl-1,1-dimethylpiperidin-1-ium;5-tert-butyl-2-methyl-1,3-benzothiazole;4-tert-butyl-1-methylpiperidine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-(4-tert-butylphenyl)-4-methylpiperazine;4-tert-butylpiperidine;bis(3-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;2,2-dimethylpropan-1-amine is sourced from PubChem (CID 159659672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).