1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate

C13H27NO3S — CID 162124556

IUPAC1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate
SMILESC=CCC(CC[N+](C)(C)CCCCC)S(=O)(=O)[O-]
InChIInChI=1S/C13H27NO3S/c1-5-7-8-11-14(3,4)12-10-13(9-6-2)18(15,16)17/h6,13H,2,5,7-12H2,1,3-4H3
InChIKeyVARUUISWDRSVNY-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.13
Rot. Bonds10

About 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate

1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate (PubChem CID 162124556) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate.

Molecular Properties

Compound Name1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate
PubChem CID162124556
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate
SMILESC=CCC(CC[N+](C)(C)CCCCC)S(=O)(=O)[O-]
InChIInChI=1S/C13H27NO3S/c1-5-7-8-11-14(3,4)12-10-13(9-6-2)18(15,16)17/h6,13H,2,5,7-12H2,1,3-4H3
InChIKeyVARUUISWDRSVNY-UHFFFAOYSA-N
XLogP2.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-methylsulfonylpent-4-en-1-amine
CID 22082535
1-(Dimethylamino)hex-5-ene-3-sulfonic acid
CID 87170738
2-[Pentyl(prop-2-enyl)amino]ethanesulfonic acid
CID 87260775
Sodium 2-[pentyl(prop-2-enyl)amino]ethanesulfonate
CID 88051824
4-[Dimethyl(prop-2-enyl)azaniumyl]butane-1-sulfonate
CID 88165595
3-(Dimethylamino)hex-5-ene-1-sulfonic acid
CID 88212705
Prop-2-ene-1-sulfonate;trimethyl(octyl)azanium
CID 88536949
1-Ethyl-1-methylpiperidin-1-ium;prop-2-ene-1-sulfonate
CID 88536966
Butyl(triethyl)azanium;prop-2-ene-1-sulfonate
CID 88537004
Butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid
CID 88537005
But-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
CID 88537047
(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
CID 88537054

Frequently Asked Questions

What is the IUPAC name of 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate?
The IUPAC name of 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate (CID 162124556) is 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate.
What is the SMILES notation for 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate?
The canonical SMILES for 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate is C=CCC(CC[N+](C)(C)CCCCC)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate?
The InChIKey is VARUUISWDRSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-7-8-11-14(3,4)12-10-13(9-6-2)18(15,16)17/h6,13H,2,5,7-12H2,1,3-4H3.
What are the key properties of 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate?
1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate has a molecular weight of 277.43 g/mol, XLogP of 2.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate is sourced from PubChem (CID 162124556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).