9-(methylamino)nonyl methanesulfonate

C11H25NO3S — CID 122424861

IUPAC9-(methylamino)nonyl methanesulfonate
SMILESCNCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H25NO3S/c1-12-10-8-6-4-3-5-7-9-11-15-16(2,13)14/h12H,3-11H2,1-2H3
InChIKeyCTDIHXHHMCSUSQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP1.91
Rot. Bonds11

About 9-(methylamino)nonyl methanesulfonate

9-(methylamino)nonyl methanesulfonate (PubChem CID 122424861) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 9-(methylamino)nonyl methanesulfonate.

Molecular Properties

Compound Name9-(methylamino)nonyl methanesulfonate
PubChem CID122424861
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name9-(methylamino)nonyl methanesulfonate
SMILESCNCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H25NO3S/c1-12-10-8-6-4-3-5-7-9-11-15-16(2,13)14/h12H,3-11H2,1-2H3
InChIKeyCTDIHXHHMCSUSQ-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
6-methylheptyl methanesulfonate
CID 59379076
5-hydroxypentyl methanesulfonate
CID 19894604
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
CID 5284401
8-ethoxyoctyl methanesulfonate
CID 139711328
methane;pentyl methanesulfonate
CID 158804088
7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate
CID 153297615
dec-9-ynyl methanesulfonate
CID 121216247
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
CID 157496214
6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
CID 118575706
3-methoxypropyl methanesulfonate
CID 11693963

Frequently Asked Questions

What is the IUPAC name of 9-(methylamino)nonyl methanesulfonate?
The IUPAC name of 9-(methylamino)nonyl methanesulfonate (CID 122424861) is 9-(methylamino)nonyl methanesulfonate.
What is the SMILES notation for 9-(methylamino)nonyl methanesulfonate?
The canonical SMILES for 9-(methylamino)nonyl methanesulfonate is CNCCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of 9-(methylamino)nonyl methanesulfonate?
The InChIKey is CTDIHXHHMCSUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S/c1-12-10-8-6-4-3-5-7-9-11-15-16(2,13)14/h12H,3-11H2,1-2H3.
What are the key properties of 9-(methylamino)nonyl methanesulfonate?
9-(methylamino)nonyl methanesulfonate has a molecular weight of 251.39 g/mol, XLogP of 1.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methylamino)nonyl methanesulfonate is sourced from PubChem (CID 122424861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).