3-aminopropyl undecane-3-sulfonate

C14H31NO3S — CID 174455247

IUPAC3-aminopropyl undecane-3-sulfonate
SMILESCCCCCCCCC(CC)S(=O)(=O)OCCCN
InChIInChI=1S/C14H31NO3S/c1-3-5-6-7-8-9-11-14(4-2)19(16,17)18-13-10-12-15/h14H,3-13,15H2,1-2H3
InChIKeyHBFVJDHGZPPRQX-UHFFFAOYSA-N
MW293.47 g/mol
LogP3.21
Rot. Bonds13

About 3-aminopropyl undecane-3-sulfonate

3-aminopropyl undecane-3-sulfonate (PubChem CID 174455247) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is 3-aminopropyl undecane-3-sulfonate.

Molecular Properties

Compound Name3-aminopropyl undecane-3-sulfonate
PubChem CID174455247
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Name3-aminopropyl undecane-3-sulfonate
SMILESCCCCCCCCC(CC)S(=O)(=O)OCCCN
InChIInChI=1S/C14H31NO3S/c1-3-5-6-7-8-9-11-14(4-2)19(16,17)18-13-10-12-15/h14H,3-13,15H2,1-2H3
InChIKeyHBFVJDHGZPPRQX-UHFFFAOYSA-N
XLogP3.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 53.21
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

methyl 6-aminohexane-3-sulfonate
CID 174526982
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
sodium;hydride;propyl 1-aminododecane-1-sulfonate
CID 174664217
2-aminoethyl dodecyl sulfate
CID 87208961
sodium tetradecane-3-sulfonate
CID 23675778
dodecyl sulfamate;indigane
CID 174847120
1-aminopentadecane-2-sulfonic acid
CID 19067551

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl undecane-3-sulfonate?
The IUPAC name of 3-aminopropyl undecane-3-sulfonate (CID 174455247) is 3-aminopropyl undecane-3-sulfonate.
What is the SMILES notation for 3-aminopropyl undecane-3-sulfonate?
The canonical SMILES for 3-aminopropyl undecane-3-sulfonate is CCCCCCCCC(CC)S(=O)(=O)OCCCN.
What is the InChIKey of 3-aminopropyl undecane-3-sulfonate?
The InChIKey is HBFVJDHGZPPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3S/c1-3-5-6-7-8-9-11-14(4-2)19(16,17)18-13-10-12-15/h14H,3-13,15H2,1-2H3.
What are the key properties of 3-aminopropyl undecane-3-sulfonate?
3-aminopropyl undecane-3-sulfonate has a molecular weight of 293.47 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl undecane-3-sulfonate is sourced from PubChem (CID 174455247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).