1,2-bis(dodecylamino)ethane-1,2-disulfonic acid

C26H56N2O6S2 — CID 176894693

IUPAC1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
SMILESCCCCCCCCCCCCNC(C(NCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H56N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25(35(29,30)31)26(36(32,33)34)28-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyKQRWIYVKYUPXGZ-UHFFFAOYSA-N
MW556.88 g/mol
LogP6.44
Rot. Bonds27

About 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid

1,2-bis(dodecylamino)ethane-1,2-disulfonic acid (PubChem CID 176894693) has the molecular formula C26H56N2O6S2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
PubChem CID176894693
Molecular FormulaC26H56N2O6S2
Molecular Weight556.88 g/mol
Exact Mass556.36
IUPAC Name1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
SMILESCCCCCCCCCCCCNC(C(NCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H56N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25(35(29,30)31)26(36(32,33)34)28-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyKQRWIYVKYUPXGZ-UHFFFAOYSA-N
XLogP6.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-hydroxy-1-(tetradecylamino)propane-1-sulfonic acid
CID 19762070
N-(1-ethylsulfonylpropan-2-yl)hexan-1-amine
CID 115900569
1-(butylamino)ethanesulfonic acid
CID 88671365
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(octylamino)dodecan-1-ol
CID 88518081
sulfuric acid;tridecane
CID 91872702
1-(dodecylamino)ethyl hydrogen sulfate
CID 166709195
sodium;2-(dodecylamino)propane-1-sulfonic acid;hydride
CID 173241970
(hexadecylamino)methanediol
CID 139772673
3-(octylamino)butane-1-sulfonic acid
CID 146216450
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid?
The IUPAC name of 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid (CID 176894693) is 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid.
What is the SMILES notation for 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid?
The canonical SMILES for 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid is CCCCCCCCCCCCNC(C(NCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid?
The InChIKey is KQRWIYVKYUPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25(35(29,30)31)26(36(32,33)34)28-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid?
1,2-bis(dodecylamino)ethane-1,2-disulfonic acid has a molecular weight of 556.88 g/mol, XLogP of 6.44, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(dodecylamino)ethane-1,2-disulfonic acid is sourced from PubChem (CID 176894693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).