4-[(heptadecylamino)methyl]benzenesulfonic acid

C24H43NO3S — CID 23547340

IUPAC4-[(heptadecylamino)methyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCNCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25-22-23-17-19-24(20-18-23)29(26,27)28/h17-20,25H,2-16,21-22H2,1H3,(H,26,27,28)
InChIKeyCZWUTNCCQKERSZ-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.89
Rot. Bonds19

About 4-[(heptadecylamino)methyl]benzenesulfonic acid

4-[(heptadecylamino)methyl]benzenesulfonic acid (PubChem CID 23547340) has the molecular formula C24H43NO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is 4-[(heptadecylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(heptadecylamino)methyl]benzenesulfonic acid
PubChem CID23547340
Molecular FormulaC24H43NO3S
Molecular Weight425.68 g/mol
Exact Mass425.30
IUPAC Name4-[(heptadecylamino)methyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCNCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25-22-23-17-19-24(20-18-23)29(26,27)28/h17-20,25H,2-16,21-22H2,1H3,(H,26,27,28)
InChIKeyCZWUTNCCQKERSZ-UHFFFAOYSA-N
XLogP6.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.89
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-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-octatriacontylbenzenesulfonic acid
CID 101306527
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-[(nonadecylamino)methyl]phenol
CID 70039599
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342

Frequently Asked Questions

What is the IUPAC name of 4-[(heptadecylamino)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(heptadecylamino)methyl]benzenesulfonic acid (CID 23547340) is 4-[(heptadecylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(heptadecylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(heptadecylamino)methyl]benzenesulfonic acid is CCCCCCCCCCCCCCCCCNCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(heptadecylamino)methyl]benzenesulfonic acid?
The InChIKey is CZWUTNCCQKERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25-22-23-17-19-24(20-18-23)29(26,27)28/h17-20,25H,2-16,21-22H2,1H3,(H,26,27,28).
What are the key properties of 4-[(heptadecylamino)methyl]benzenesulfonic acid?
4-[(heptadecylamino)methyl]benzenesulfonic acid has a molecular weight of 425.68 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptadecylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 23547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).