3-methyl-1-(methylamino)pentadecane-3-sulfonic acid

C17H37NO3S — CID 141244071

IUPAC3-methyl-1-(methylamino)pentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCCC(C)(CCNC)S(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,15-16-18-3)22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21)
InChIKeyUYMOJIDRQODVPG-UHFFFAOYSA-N
MW335.55 g/mol
LogP4.55
Rot. Bonds15

About 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid

3-methyl-1-(methylamino)pentadecane-3-sulfonic acid (PubChem CID 141244071) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid.

Molecular Properties

Compound Name3-methyl-1-(methylamino)pentadecane-3-sulfonic acid
PubChem CID141244071
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Name3-methyl-1-(methylamino)pentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCCC(C)(CCNC)S(=O)(=O)O
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,15-16-18-3)22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21)
InChIKeyUYMOJIDRQODVPG-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,3,3-trimethyldecan-1-amine
CID 81022297
N,3,3-trimethylpentadecan-1-amine
CID 81023479
1-amino-2-methylheptane-2-sulfonic acid
CID 86229774
2-hydroxyundecane-2-sulfonic acid
CID 24797633
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
1-N,3-dimethylhenicosane-1,3-diamine
CID 175200070
N-methyltridecan-1-amine;molecular hydrogen
CID 153363446
N,6,6-trimethylnonan-1-amine
CID 118650446
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
CID 169224285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid?
The IUPAC name of 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid (CID 141244071) is 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid.
What is the SMILES notation for 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid?
The canonical SMILES for 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid is CCCCCCCCCCCCC(C)(CCNC)S(=O)(=O)O.
What is the InChIKey of 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid?
The InChIKey is UYMOJIDRQODVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,15-16-18-3)22(19,20)21/h18H,4-16H2,1-3H3,(H,19,20,21).
What are the key properties of 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid?
3-methyl-1-(methylamino)pentadecane-3-sulfonic acid has a molecular weight of 335.55 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)pentadecane-3-sulfonic acid is sourced from PubChem (CID 141244071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).