[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium

C13H25N2O2+ — CID 7437126

IUPAC[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESO=C(C[NH2+]C[C@@H]1CCCO1)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/p+1/t12-/m0/s1
InChIKeySMSXKIWDXMLHJU-LBPRGKRZSA-O
MW241.35 g/mol
LogP0.13
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium

[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 7437126) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID7437126
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESO=C(C[NH2+]C[C@@H]1CCCO1)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/p+1/t12-/m0/s1
InChIKeySMSXKIWDXMLHJU-LBPRGKRZSA-O
XLogP0.13
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium (CID 7437126) is [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium is O=C(C[NH2+]C[C@@H]1CCCO1)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is SMSXKIWDXMLHJU-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/p+1/t12-/m0/s1.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
[2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 241.35 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 7437126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).