1-butylpiperidine;propyl hydrogen sulfate

C12H27NO4S — CID 173126609

IUPAC1-butylpiperidine;propyl hydrogen sulfate
SMILESCCCCN1CCCCC1.CCCOS(=O)(=O)O
InChIInChI=1S/C9H19N.C3H8O4S/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2-9H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyJZMFDQZGCPSIHR-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.49
Rot. Bonds6

About 1-butylpiperidine;propyl hydrogen sulfate

1-butylpiperidine;propyl hydrogen sulfate (PubChem CID 173126609) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-butylpiperidine;propyl hydrogen sulfate.

Molecular Properties

Compound Name1-butylpiperidine;propyl hydrogen sulfate
PubChem CID173126609
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name1-butylpiperidine;propyl hydrogen sulfate
SMILESCCCCN1CCCCC1.CCCOS(=O)(=O)O
InChIInChI=1S/C9H19N.C3H8O4S/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2-9H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyJZMFDQZGCPSIHR-UHFFFAOYSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-piperidin-1-ylpropyl hydrogen sulfate
CID 56993472
1-decylpiperidine;methanesulfonic acid
CID 175874627
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
propyl hydrogen sulfate;hydrate
CID 88639002
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
1-butylpiperidine;hexane;1-hexylpiperidine
CID 156727490
2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
CID 89332996
hydroxy-oxo-(10-piperidin-1-yldecoxy)-sulfanylidene-λ6-sulfane
CID 150063796
1-octylazonane
CID 20533821
1-decylpiperidine
CID 4649960
1-dodecylazepane
CID 3366129

Frequently Asked Questions

What is the IUPAC name of 1-butylpiperidine;propyl hydrogen sulfate?
The IUPAC name of 1-butylpiperidine;propyl hydrogen sulfate (CID 173126609) is 1-butylpiperidine;propyl hydrogen sulfate.
What is the SMILES notation for 1-butylpiperidine;propyl hydrogen sulfate?
The canonical SMILES for 1-butylpiperidine;propyl hydrogen sulfate is CCCCN1CCCCC1.CCCOS(=O)(=O)O.
What is the InChIKey of 1-butylpiperidine;propyl hydrogen sulfate?
The InChIKey is JZMFDQZGCPSIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C3H8O4S/c1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2-9H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1-butylpiperidine;propyl hydrogen sulfate?
1-butylpiperidine;propyl hydrogen sulfate has a molecular weight of 281.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpiperidine;propyl hydrogen sulfate is sourced from PubChem (CID 173126609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).