N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid

C26H49NO3S — CID 173355356

IUPACN-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CCCCNCCCC
InChIInChI=1S/C18H30O3S.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3-5-7-9-8-6-4-2/h13-16H,2-12H2,1H3,(H,19,20,21);9H,3-8H2,1-2H3
InChIKeyFEEHKXQHLOAGNH-UHFFFAOYSA-N
MW455.75 g/mol
LogP7.57
Rot. Bonds18

About N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid

N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid (PubChem CID 173355356) has the molecular formula C26H49NO3S and a molecular weight of 455.75 g/mol. Its IUPAC name is N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
PubChem CID173355356
Molecular FormulaC26H49NO3S
Molecular Weight455.75 g/mol
Exact Mass455.34
IUPAC NameN-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CCCCNCCCC
InChIInChI=1S/C18H30O3S.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3-5-7-9-8-6-4-2/h13-16H,2-12H2,1H3,(H,19,20,21);9H,3-8H2,1-2H3
InChIKeyFEEHKXQHLOAGNH-UHFFFAOYSA-N
XLogP7.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 57.57
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'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
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
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
11-phenyl-N-undecylundecan-1-amine
CID 175593224

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid?
The IUPAC name of N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid (CID 173355356) is N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid.
What is the SMILES notation for N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid?
The canonical SMILES for N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid?
The InChIKey is FEEHKXQHLOAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3-5-7-9-8-6-4-2/h13-16H,2-12H2,1H3,(H,19,20,21);9H,3-8H2,1-2H3.
What are the key properties of N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid?
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid has a molecular weight of 455.75 g/mol, XLogP of 7.57, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid is sourced from PubChem (CID 173355356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).