N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid

C22H43N3O3S — CID 138394865

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.NCCNCCN
InChIInChI=1S/C18H30O3S.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;5-1-3-7-4-2-6/h13-16H,2-12H2,1H3,(H,19,20,21);7H,1-6H2
InChIKeyXGGUAYSWSRYKFG-UHFFFAOYSA-N
MW429.67 g/mol
LogP3.89
Rot. Bonds16

About N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid

N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid (PubChem CID 138394865) has the molecular formula C22H43N3O3S and a molecular weight of 429.67 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
PubChem CID138394865
Molecular FormulaC22H43N3O3S
Molecular Weight429.67 g/mol
Exact Mass429.30
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.NCCNCCN
InChIInChI=1S/C18H30O3S.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;5-1-3-7-4-2-6/h13-16H,2-12H2,1H3,(H,19,20,21);7H,1-6H2
InChIKeyXGGUAYSWSRYKFG-UHFFFAOYSA-N
XLogP3.89
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.67
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid (CID 138394865) is N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid?
The InChIKey is XGGUAYSWSRYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;5-1-3-7-4-2-6/h13-16H,2-12H2,1H3,(H,19,20,21);7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid?
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid has a molecular weight of 429.67 g/mol, XLogP of 3.89, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid is sourced from PubChem (CID 138394865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).