ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)

C33H78N6 — CID 161470002

IUPACethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)
SMILESC.C.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C4H10.3C3H4N2.3C2H6.2CH4/c4*1-4(2)3;3*1-2-5-3-4-1;3*1-2;;/h4*4H,1-3H3;3*1-3H,(H,4,5);3*1-2H3;2*1H4
InChIKeyWCYJSQZGRWXJBM-UHFFFAOYSA-N
MW559.03 g/mol
LogP12.23
Rot. Bonds

About ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)

ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane) (PubChem CID 161470002) has the molecular formula C33H78N6 and a molecular weight of 559.03 g/mol. Its IUPAC name is ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane).

Molecular Properties

Compound Nameethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)
PubChem CID161470002
Molecular FormulaC33H78N6
Molecular Weight559.03 g/mol
Exact Mass558.63
IUPAC Nameethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)
SMILESC.C.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C4H10.3C3H4N2.3C2H6.2CH4/c4*1-4(2)3;3*1-2-5-3-4-1;3*1-2;;/h4*4H,1-3H3;3*1-3H,(H,4,5);3*1-2H3;2*1H4
InChIKeyWCYJSQZGRWXJBM-UHFFFAOYSA-N
XLogP12.23
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 512.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70626960
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Frequently Asked Questions

What is the IUPAC name of ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)?
The IUPAC name of ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane) (CID 161470002) is ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane).
What is the SMILES notation for ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)?
The canonical SMILES for ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane) is C.C.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)?
The InChIKey is WCYJSQZGRWXJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H10.3C3H4N2.3C2H6.2CH4/c4*1-4(2)3;3*1-2-5-3-4-1;3*1-2;;/h4*4H,1-3H3;3*1-3H,(H,4,5);3*1-2H3;2*1H4.
What are the key properties of ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane)?
ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane) has a molecular weight of 559.03 g/mol, XLogP of 12.23, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(1H-imidazole);methane;tetrakis(2-methylpropane) is sourced from PubChem (CID 161470002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).