adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)

C28H55N — CID 161327785

IUPACadamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)
SMILESC.C1C2CC3CC1CC(C2)C3.C1C2CC3CC1CN(C2)C3.CC(C)C.CC(C)C
InChIInChI=1S/C10H16.C9H15N.2C4H10.CH4/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;2*1-4(2)3;/h7-10H,1-6H2;7-9H,1-6H2;2*4H,1-3H3;1H4
InChIKeyVKZSOPMAILVYEZ-UHFFFAOYSA-N
MW405.76 g/mol
LogP8.14
Rot. Bonds

About adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)

adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane) (PubChem CID 161327785) has the molecular formula C28H55N and a molecular weight of 405.76 g/mol. Its IUPAC name is adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane).

Molecular Properties

Compound Nameadamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)
PubChem CID161327785
Molecular FormulaC28H55N
Molecular Weight405.76 g/mol
Exact Mass405.43
IUPAC Nameadamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)
SMILESC.C1C2CC3CC1CC(C2)C3.C1C2CC3CC1CN(C2)C3.CC(C)C.CC(C)C
InChIInChI=1S/C10H16.C9H15N.2C4H10.CH4/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;2*1-4(2)3;/h7-10H,1-6H2;7-9H,1-6H2;2*4H,1-3H3;1H4
InChIKeyVKZSOPMAILVYEZ-UHFFFAOYSA-N
XLogP8.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)?
The IUPAC name of adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane) (CID 161327785) is adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane).
What is the SMILES notation for adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)?
The canonical SMILES for adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane) is C.C1C2CC3CC1CC(C2)C3.C1C2CC3CC1CN(C2)C3.CC(C)C.CC(C)C.
What is the InChIKey of adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)?
The InChIKey is VKZSOPMAILVYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C9H15N.2C4H10.CH4/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-7-2-9-3-8(1)5-10(4-7)6-9;2*1-4(2)3;/h7-10H,1-6H2;7-9H,1-6H2;2*4H,1-3H3;1H4.
What are the key properties of adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane)?
adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane) has a molecular weight of 405.76 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;1-azatricyclo[3.3.1.13,7]decane;methane;bis(2-methylpropane) is sourced from PubChem (CID 161327785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).