4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine

C22H41NO3S — CID 159295990

IUPAC4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-4(2,3)5/h13-16H,2-12H2,1H3,(H,19,20,21);5H2,1-3H3
InChIKeyLASNBGNBUSPOGG-UHFFFAOYSA-N
MW399.64 g/mol
LogP6.14
Rot. Bonds12

About 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine

4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine (PubChem CID 159295990) has the molecular formula C22H41NO3S and a molecular weight of 399.64 g/mol. Its IUPAC name is 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
PubChem CID159295990
Molecular FormulaC22H41NO3S
Molecular Weight399.64 g/mol
Exact Mass399.28
IUPAC Name4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-4(2,3)5/h13-16H,2-12H2,1H3,(H,19,20,21);5H2,1-3H3
InChIKeyLASNBGNBUSPOGG-UHFFFAOYSA-N
XLogP6.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 56.14
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'}

Analyze 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-nonylbenzenesulfonamide
CID 19845394
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100

Frequently Asked Questions

What is the IUPAC name of 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine?
The IUPAC name of 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine (CID 159295990) is 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine.
What is the SMILES notation for 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine?
The canonical SMILES for 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine is CC(C)(C)N.CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine?
The InChIKey is LASNBGNBUSPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-4(2,3)5/h13-16H,2-12H2,1H3,(H,19,20,21);5H2,1-3H3.
What are the key properties of 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine?
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine has a molecular weight of 399.64 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine is sourced from PubChem (CID 159295990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).