ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium

C16H34NO2+ — CID 57231625

IUPACditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium
SMILESCCCC[C@](C)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H33NO2/c1-10-11-12-16(8,13(18)19)17(9,14(2,3)4)15(5,6)7/h10-12H2,1-9H3/p+1/t16-/m1/s1
InChIKeyGGSFIXXGQHZBRL-MRXNPFEDSA-O
MW272.45 g/mol
LogP4.06
Rot. Bonds5

About ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium

ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium (PubChem CID 57231625) has the molecular formula C16H34NO2+ and a molecular weight of 272.45 g/mol. Its IUPAC name is ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium.

Molecular Properties

Compound Nameditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium
PubChem CID57231625
Molecular FormulaC16H34NO2+
Molecular Weight272.45 g/mol
Exact Mass272.26
IUPAC Nameditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium
SMILESCCCC[C@](C)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H33NO2/c1-10-11-12-16(8,13(18)19)17(9,14(2,3)4)15(5,6)7/h10-12H2,1-9H3/p+1/t16-/m1/s1
InChIKeyGGSFIXXGQHZBRL-MRXNPFEDSA-O
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium?
The IUPAC name of ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium (CID 57231625) is ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium.
What is the SMILES notation for ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium?
The canonical SMILES for ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium is CCCC[C@](C)(C(=O)O)[N+](C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium?
The InChIKey is GGSFIXXGQHZBRL-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H33NO2/c1-10-11-12-16(8,13(18)19)17(9,14(2,3)4)15(5,6)7/h10-12H2,1-9H3/p+1/t16-/m1/s1.
What are the key properties of ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium?
ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium has a molecular weight of 272.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(2R)-2-carboxyhexan-2-yl]-methylazanium is sourced from PubChem (CID 57231625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).