borinine;2-methylpropan-2-amine;octadec-1-ene

C27H52BN — CID 174940318

IUPACborinine;2-methylpropan-2-amine;octadec-1-ene
SMILESC=CCCCCCCCCCCCCCCCC.CC(C)(C)N.b1ccccc1
InChIInChI=1S/C18H36.C5H5B.C4H11N/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-4(2,3)5/h3H,1,4-18H2,2H3;1-5H;5H2,1-3H3
InChIKeyQBYYQNNLHDXWPT-UHFFFAOYSA-N
MW401.53 g/mol
LogP8.81
Rot. Bonds15

About borinine;2-methylpropan-2-amine;octadec-1-ene

borinine;2-methylpropan-2-amine;octadec-1-ene (PubChem CID 174940318) has the molecular formula C27H52BN and a molecular weight of 401.53 g/mol. Its IUPAC name is borinine;2-methylpropan-2-amine;octadec-1-ene.

Molecular Properties

Compound Nameborinine;2-methylpropan-2-amine;octadec-1-ene
PubChem CID174940318
Molecular FormulaC27H52BN
Molecular Weight401.53 g/mol
Exact Mass401.42
IUPAC Nameborinine;2-methylpropan-2-amine;octadec-1-ene
SMILESC=CCCCCCCCCCCCCCCCC.CC(C)(C)N.b1ccccc1
InChIInChI=1S/C18H36.C5H5B.C4H11N/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-4(2,3)5/h3H,1,4-18H2,2H3;1-5H;5H2,1-3H3
InChIKeyQBYYQNNLHDXWPT-UHFFFAOYSA-N
XLogP8.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of borinine;2-methylpropan-2-amine;octadec-1-ene?
The IUPAC name of borinine;2-methylpropan-2-amine;octadec-1-ene (CID 174940318) is borinine;2-methylpropan-2-amine;octadec-1-ene.
What is the SMILES notation for borinine;2-methylpropan-2-amine;octadec-1-ene?
The canonical SMILES for borinine;2-methylpropan-2-amine;octadec-1-ene is C=CCCCCCCCCCCCCCCCC.CC(C)(C)N.b1ccccc1.
What is the InChIKey of borinine;2-methylpropan-2-amine;octadec-1-ene?
The InChIKey is QBYYQNNLHDXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36.C5H5B.C4H11N/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-4(2,3)5/h3H,1,4-18H2,2H3;1-5H;5H2,1-3H3.
What are the key properties of borinine;2-methylpropan-2-amine;octadec-1-ene?
borinine;2-methylpropan-2-amine;octadec-1-ene has a molecular weight of 401.53 g/mol, XLogP of 8.81, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for borinine;2-methylpropan-2-amine;octadec-1-ene is sourced from PubChem (CID 174940318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).