3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid

C10H26N4O6S2 — CID 123778865

IUPAC3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid
SMILESNCCNN(CCCS(=O)(=O)O)CCNCCCS(=O)(=O)O
InChIInChI=1S/C10H26N4O6S2/c11-3-5-13-14(7-2-10-22(18,19)20)8-6-12-4-1-9-21(15,16)17/h12-13H,1-11H2,(H,15,16,17)(H,18,19,20)
InChIKeyNWBMCWICFYLGJE-UHFFFAOYSA-N
MW362.47 g/mol
LogP-2.10
Rot. Bonds14

About 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid

3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid (PubChem CID 123778865) has the molecular formula C10H26N4O6S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid
PubChem CID123778865
Molecular FormulaC10H26N4O6S2
Molecular Weight362.47 g/mol
Exact Mass362.13
IUPAC Name3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid
SMILESNCCNN(CCCS(=O)(=O)O)CCNCCCS(=O)(=O)O
InChIInChI=1S/C10H26N4O6S2/c11-3-5-13-14(7-2-10-22(18,19)20)8-6-12-4-1-9-21(15,16)17/h12-13H,1-11H2,(H,15,16,17)(H,18,19,20)
InChIKeyNWBMCWICFYLGJE-UHFFFAOYSA-N
XLogP-2.10
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
N'-(2-aminoethyl)ethane-1,2-diamine;copper;sulfuric acid
CID 175486364
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
N'-[2-[2-[2-(2-aminoethyl)-2-(3-aminopropyl)hydrazinyl]ethylamino]ethyl]ethane-1,2-diamine
CID 90866572
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
3-(2-acetyloxyethylamino)propane-1-sulfonic acid
CID 12643429
N-[2-[2-(2-aminoethyl)-2-tridecylhydrazinyl]ethyl]tetradecan-1-amine
CID 89262213
3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
CID 138690579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid (CID 123778865) is 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid is NCCNN(CCCS(=O)(=O)O)CCNCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid?
The InChIKey is NWBMCWICFYLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4O6S2/c11-3-5-13-14(7-2-10-22(18,19)20)8-6-12-4-1-9-21(15,16)17/h12-13H,1-11H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid?
3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid has a molecular weight of 362.47 g/mol, XLogP of -2.10, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 123778865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).