bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine

C126H213N12O4S+ — CID 159683931

IUPACbis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine
SMILESCC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.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
InChIInChI=1S/2C15H24N2.C14H27NO2.C12H25NO2.C12H15NS.C11H24N.C10H21N.2C10H14.C9H13N.C8H12N2/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;1-11(2,3)8-7-9-13-10(14)15-12(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)9-5-7-11(4)8-6-9;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-10-7/h5-8H,9-12H2,1-4H3;5-7,12H,8-11H2,1-4H3;11H,7-10H2,1-6H3;7-9H2,1-6H3,(H,13,14);5-7H,1-4H3;10H,6-9H2,1-5H3;9H,5-8H2,1-4H3;2*4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3/q;;;;;+1;;;;;
InChIKeyMVNXKWPDYGKMNQ-UHFFFAOYSA-N
MW1992.24 g/mol
LogP31.41
Rot. Bonds5

About bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine

bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine (PubChem CID 159683931) has the molecular formula C126H213N12O4S+ and a molecular weight of 1992.24 g/mol. Its IUPAC name is bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine.

Molecular Properties

Compound Namebis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine
PubChem CID159683931
Molecular FormulaC126H213N12O4S+
Molecular Weight1992.24 g/mol
Exact Mass1990.65
IUPAC Namebis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine
SMILESCC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.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
InChIInChI=1S/2C15H24N2.C14H27NO2.C12H25NO2.C12H15NS.C11H24N.C10H21N.2C10H14.C9H13N.C8H12N2/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;1-11(2,3)8-7-9-13-10(14)15-12(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)9-5-7-11(4)8-6-9;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-10-7/h5-8H,9-12H2,1-4H3;5-7,12H,8-11H2,1-4H3;11H,7-10H2,1-6H3;7-9H2,1-6H3,(H,13,14);5-7H,1-4H3;10H,6-9H2,1-5H3;9H,5-8H2,1-4H3;2*4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3/q;;;;;+1;;;;;
InChIKeyMVNXKWPDYGKMNQ-UHFFFAOYSA-N
XLogP31.41
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.24
LogP ≤ 531.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine with MolForge

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Related Compounds

US20230303553, Example 26
CID 169073887
US20230303553, Example 3
CID 169073921
US20230303553, Example 20
CID 169073848
US20230303553, Example 14
CID 169073883
US20230303553, Example 52
CID 169073914
Tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 171348341
US20230303553, Example 40
CID 169073849
US20230303553, Example 44
CID 169073877
Tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 171350543
Tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 171353524
US20230303553, Example 32
CID 169073852
US20230303553, Example 49
CID 169073892

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine?
The IUPAC name of bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine (CID 159683931) is bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine.
What is the SMILES notation for bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine?
The canonical SMILES for bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine is CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.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 bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine?
The InChIKey is MVNXKWPDYGKMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24N2.C14H27NO2.C12H25NO2.C12H15NS.C11H24N.C10H21N.2C10H14.C9H13N.C8H12N2/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;1-11(2,3)8-7-9-13-10(14)15-12(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)9-5-7-11(4)8-6-9;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-10-7/h5-8H,9-12H2,1-4H3;5-7,12H,8-11H2,1-4H3;11H,7-10H2,1-6H3;7-9H2,1-6H3,(H,13,14);5-7H,1-4H3;10H,6-9H2,1-5H3;9H,5-8H2,1-4H3;2*4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3/q;;;;;+1;;;;;.
What are the key properties of bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine?
bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine has a molecular weight of 1992.24 g/mol, XLogP of 31.41, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butyl N-(4,4-dimethylpentyl)carbamate;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;3-tert-butylpyridine;4-tert-butylpyrimidine is sourced from PubChem (CID 159683931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).