3-(dimethylamino)nonadecane-1-sulfonic acid

C21H45NO3S — CID 22378496

IUPAC3-(dimethylamino)nonadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)N(C)C
InChIInChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(2)3)19-20-26(23,24)25/h21H,4-20H2,1-3H3,(H,23,24,25)
InChIKeyVMEXCPVMZFGZNN-UHFFFAOYSA-N
MW391.66 g/mol
LogP6.07
Rot. Bonds19

About 3-(dimethylamino)nonadecane-1-sulfonic acid

3-(dimethylamino)nonadecane-1-sulfonic acid (PubChem CID 22378496) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 3-(dimethylamino)nonadecane-1-sulfonic acid.

Molecular Properties

Compound Name3-(dimethylamino)nonadecane-1-sulfonic acid
PubChem CID22378496
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name3-(dimethylamino)nonadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)N(C)C
InChIInChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(2)3)19-20-26(23,24)25/h21H,4-20H2,1-3H3,(H,23,24,25)
InChIKeyVMEXCPVMZFGZNN-UHFFFAOYSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
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

(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylicosan-5-amine
CID 19862397
azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
CID 174911626
3-methoxynonadecane-1-sulfonic acid
CID 18935675
decane-1-sulfonic acid
CID 157391186
9,10-dichlorooctadecane-1-sulfonic acid
CID 20540418
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408
(Z)-N,N-dimethyltetratriacont-25-en-17-amine
CID 87229276
(Z,10R)-N,N-dimethylnonacos-17-en-10-amine
CID 126711357

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)nonadecane-1-sulfonic acid?
The IUPAC name of 3-(dimethylamino)nonadecane-1-sulfonic acid (CID 22378496) is 3-(dimethylamino)nonadecane-1-sulfonic acid.
What is the SMILES notation for 3-(dimethylamino)nonadecane-1-sulfonic acid?
The canonical SMILES for 3-(dimethylamino)nonadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)N(C)C.
What is the InChIKey of 3-(dimethylamino)nonadecane-1-sulfonic acid?
The InChIKey is VMEXCPVMZFGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22(2)3)19-20-26(23,24)25/h21H,4-20H2,1-3H3,(H,23,24,25).
What are the key properties of 3-(dimethylamino)nonadecane-1-sulfonic acid?
3-(dimethylamino)nonadecane-1-sulfonic acid has a molecular weight of 391.66 g/mol, XLogP of 6.07, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)nonadecane-1-sulfonic acid is sourced from PubChem (CID 22378496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).