acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol

C34H77N3O13S — CID 174998131

IUPACacetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)S(=O)(=O)O.CCCCCCCCCCCCCCCCNCCN.OCCNCCO
InChIInChI=1S/C18H40N2.C4H11NO2.C4H10O3S.4C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19;6-3-1-5-2-4-7;1-3-4(2)8(5,6)7;4*1-2(3)4/h20H,2-19H2,1H3;5-7H,1-4H2;4H,3H2,1-2H3,(H,5,6,7);4*1H3,(H,3,4)
InChIKeyLMXDYQJIWFAURA-UHFFFAOYSA-N
MW768.06 g/mol
LogP4.61
Rot. Bonds23

About acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol

acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol (PubChem CID 174998131) has the molecular formula C34H77N3O13S and a molecular weight of 768.06 g/mol. Its IUPAC name is acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Nameacetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
PubChem CID174998131
Molecular FormulaC34H77N3O13S
Molecular Weight768.06 g/mol
Exact Mass767.52
IUPAC Nameacetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)S(=O)(=O)O.CCCCCCCCCCCCCCCCNCCN.OCCNCCO
InChIInChI=1S/C18H40N2.C4H11NO2.C4H10O3S.4C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19;6-3-1-5-2-4-7;1-3-4(2)8(5,6)7;4*1-2(3)4/h20H,2-19H2,1H3;5-7H,1-4H2;4H,3H2,1-2H3,(H,5,6,7);4*1H3,(H,3,4)
InChIKeyLMXDYQJIWFAURA-UHFFFAOYSA-N
XLogP4.61
TPSA294.11 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 54.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
ethanesulfonic acid;2-(octadecylamino)ethanol
CID 20512907
acetic acid;bis(2-(butylamino)ethanol)
CID 172848833
CID 173081890
CID 173081890
2-aminoethanol;N-octyloctan-1-amine
CID 158421885
pentacosan-1-amine;3-(pentacosylamino)propan-1-ol
CID 155339382
1-aminopropane-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 174735970
N'-henicosylethane-1,2-diamine
CID 22930907
2-(2-hydroxyethylamino)ethanol;N-pentylpentan-1-amine
CID 161423739
N'-docosylethane-1,2-diamine
CID 18783196

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol (CID 174998131) is acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)S(=O)(=O)O.CCCCCCCCCCCCCCCCNCCN.OCCNCCO.
What is the InChIKey of acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol?
The InChIKey is LMXDYQJIWFAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2.C4H11NO2.C4H10O3S.4C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19;6-3-1-5-2-4-7;1-3-4(2)8(5,6)7;4*1-2(3)4/h20H,2-19H2,1H3;5-7H,1-4H2;4H,3H2,1-2H3,(H,5,6,7);4*1H3,(H,3,4).
What are the key properties of acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol?
acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol has a molecular weight of 768.06 g/mol, XLogP of 4.61, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-2-sulfonic acid;N'-hexadecylethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 174998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).