(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid

C13H27NO3S — CID 167245801

IUPAC(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid
SMILESCCC/C=C(/CCCNCCC)CCS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-3-5-7-13(9-12-18(15,16)17)8-6-11-14-10-4-2/h7,14H,3-6,8-12H2,1-2H3,(H,15,16,17)/b13-7-
InChIKeyOSLUCLRIMIFYHP-QPEQYQDCSA-N
MW277.43 g/mol
LogP2.77
Rot. Bonds11

About (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid

(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid (PubChem CID 167245801) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid
PubChem CID167245801
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid
SMILESCCC/C=C(/CCCNCCC)CCS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-3-5-7-13(9-12-18(15,16)17)8-6-11-14-10-4-2/h7,14H,3-6,8-12H2,1-2H3,(H,15,16,17)/b13-7-
InChIKeyOSLUCLRIMIFYHP-QPEQYQDCSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid?
The IUPAC name of (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid (CID 167245801) is (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid?
The canonical SMILES for (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid is CCC/C=C(/CCCNCCC)CCS(=O)(=O)O.
What is the InChIKey of (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid?
The InChIKey is OSLUCLRIMIFYHP-QPEQYQDCSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-5-7-13(9-12-18(15,16)17)8-6-11-14-10-4-2/h7,14H,3-6,8-12H2,1-2H3,(H,15,16,17)/b13-7-.
What are the key properties of (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid?
(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid has a molecular weight of 277.43 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid is sourced from PubChem (CID 167245801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).