ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane

C22H44N2 — CID 143716760

IUPACethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane
SMILESCC.CCCCCCCC.CCc1ccc2c(c1)NC(C(C)C)N2.[H][H]
InChIInChI=1S/C12H18N2.C8H18.C2H6.H2/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-3-5-7-8-6-4-2;1-2;/h5-8,12-14H,4H2,1-3H3;3-8H2,1-2H3;1-2H3;1H
InChIKeyPKEYBAQHXGKEMF-UHFFFAOYSA-N
MW336.61 g/mol
LogP7.71
Rot. Bonds7

About ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane

ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane (PubChem CID 143716760) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane.

Molecular Properties

Compound Nameethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane
PubChem CID143716760
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Nameethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane
SMILESCC.CCCCCCCC.CCc1ccc2c(c1)NC(C(C)C)N2.[H][H]
InChIInChI=1S/C12H18N2.C8H18.C2H6.H2/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-3-5-7-8-6-4-2;1-2;/h5-8,12-14H,4H2,1-3H3;3-8H2,1-2H3;1-2H3;1H
InChIKeyPKEYBAQHXGKEMF-UHFFFAOYSA-N
XLogP7.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123801933
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CID 63412475
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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane?
The IUPAC name of ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane (CID 143716760) is ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane.
What is the SMILES notation for ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane?
The canonical SMILES for ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane is CC.CCCCCCCC.CCc1ccc2c(c1)NC(C(C)C)N2.[H][H].
What is the InChIKey of ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane?
The InChIKey is PKEYBAQHXGKEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C8H18.C2H6.H2/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-3-5-7-8-6-4-2;1-2;/h5-8,12-14H,4H2,1-3H3;3-8H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane?
ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane has a molecular weight of 336.61 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-propan-2-yl-2,3-dihydro-1H-benzimidazole;molecular hydrogen;octane is sourced from PubChem (CID 143716760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).