sodium 3-(dipentylamino)prop-2-ene-1-sulfonate

C13H26NNaO3S — CID 139688433

IUPACsodium 3-(dipentylamino)prop-2-ene-1-sulfonate
SMILESCCCCCN(C=CCS(=O)(=O)[O-])CCCCC.[Na+]
InChIInChI=1S/C13H27NO3S.Na/c1-3-5-7-10-14(11-8-6-4-2)12-9-13-18(15,16)17;/h9,12H,3-8,10-11,13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeySRQPSORQIRWTLM-UHFFFAOYSA-M
MW299.41 g/mol
LogP-0.27
Rot. Bonds11

About sodium 3-(dipentylamino)prop-2-ene-1-sulfonate

sodium 3-(dipentylamino)prop-2-ene-1-sulfonate (PubChem CID 139688433) has the molecular formula C13H26NNaO3S and a molecular weight of 299.41 g/mol. Its IUPAC name is sodium 3-(dipentylamino)prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(dipentylamino)prop-2-ene-1-sulfonate
PubChem CID139688433
Molecular FormulaC13H26NNaO3S
Molecular Weight299.41 g/mol
Exact Mass299.15
IUPAC Namesodium 3-(dipentylamino)prop-2-ene-1-sulfonate
SMILESCCCCCN(C=CCS(=O)(=O)[O-])CCCCC.[Na+]
InChIInChI=1S/C13H27NO3S.Na/c1-3-5-7-10-14(11-8-6-4-2)12-9-13-18(15,16)17;/h9,12H,3-8,10-11,13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeySRQPSORQIRWTLM-UHFFFAOYSA-M
XLogP-0.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium oct-2-ene-1-sulfonate
CID 140570664
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
N-hex-1-enyl-N-hexylhexan-1-amine
CID 54411369
N-butyl-N-oct-1-enyloctan-1-amine
CID 139766519
silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sodium N-heptyl-N-hydroxysulfamate
CID 88783384
(E)-3-(dioctylamino)prop-2-enal
CID 134949607
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
sodium 2-[methyl(octadecyl)amino]ethanesulfonate
CID 87283536
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of sodium 3-(dipentylamino)prop-2-ene-1-sulfonate?
The IUPAC name of sodium 3-(dipentylamino)prop-2-ene-1-sulfonate (CID 139688433) is sodium 3-(dipentylamino)prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 3-(dipentylamino)prop-2-ene-1-sulfonate?
The canonical SMILES for sodium 3-(dipentylamino)prop-2-ene-1-sulfonate is CCCCCN(C=CCS(=O)(=O)[O-])CCCCC.[Na+].
What is the InChIKey of sodium 3-(dipentylamino)prop-2-ene-1-sulfonate?
The InChIKey is SRQPSORQIRWTLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27NO3S.Na/c1-3-5-7-10-14(11-8-6-4-2)12-9-13-18(15,16)17;/h9,12H,3-8,10-11,13H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(dipentylamino)prop-2-ene-1-sulfonate?
sodium 3-(dipentylamino)prop-2-ene-1-sulfonate has a molecular weight of 299.41 g/mol, XLogP of -0.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(dipentylamino)prop-2-ene-1-sulfonate is sourced from PubChem (CID 139688433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).