2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane

C57H101N3 — CID 158482274

IUPAC2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane
SMILESCC.CC.CC.CC.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1cnc[nH]1.CCC(C)(C)C
InChIInChI=1S/C13H17N.2C11H16.C8H14N2.C6H14.4C2H6/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;2*1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)4-7-5-9-6-10-7;1-5-6(2,3)4;4*1-2/h4-7,9,14H,8H2,1-3H3;2*4-8H,9H2,1-3H3;5-6H,4H2,1-3H3,(H,9,10);5H2,1-4H3;4*1-2H3
InChIKeyHHQWUXCXDHFTDW-UHFFFAOYSA-N
MW828.46 g/mol
LogP18.85
Rot. Bonds4

About 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane

2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane (PubChem CID 158482274) has the molecular formula C57H101N3 and a molecular weight of 828.46 g/mol. Its IUPAC name is 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane.

Molecular Properties

Compound Name2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane
PubChem CID158482274
Molecular FormulaC57H101N3
Molecular Weight828.46 g/mol
Exact Mass827.80
IUPAC Name2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane
SMILESCC.CC.CC.CC.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1cnc[nH]1.CCC(C)(C)C
InChIInChI=1S/C13H17N.2C11H16.C8H14N2.C6H14.4C2H6/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;2*1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)4-7-5-9-6-10-7;1-5-6(2,3)4;4*1-2/h4-7,9,14H,8H2,1-3H3;2*4-8H,9H2,1-3H3;5-6H,4H2,1-3H3,(H,9,10);5H2,1-4H3;4*1-2H3
InChIKeyHHQWUXCXDHFTDW-UHFFFAOYSA-N
XLogP18.85
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.46
LogP ≤ 518.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
CID 131964058
2-(1H-indol-3-ylmethyl)-2-methyl-N-(2-phenylethyl)butanamide
CID 54112601
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 46175846
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18496177
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 19945520
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488238
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18499669
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236032

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane?
The IUPAC name of 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane (CID 158482274) is 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane.
What is the SMILES notation for 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane?
The canonical SMILES for 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane is CC.CC.CC.CC.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1cnc[nH]1.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane?
The InChIKey is HHQWUXCXDHFTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.2C11H16.C8H14N2.C6H14.4C2H6/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;2*1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)4-7-5-9-6-10-7;1-5-6(2,3)4;4*1-2/h4-7,9,14H,8H2,1-3H3;2*4-8H,9H2,1-3H3;5-6H,4H2,1-3H3,(H,9,10);5H2,1-4H3;4*1-2H3.
What are the key properties of 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane?
2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane has a molecular weight of 828.46 g/mol, XLogP of 18.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane is sourced from PubChem (CID 158482274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).