2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C9H19N7O6S2 — CID 59787566

IUPAC2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESNCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C9H19N7O6S2/c10-1-2-11-7-14-8(12-3-5-23(17,18)19)16-9(15-7)13-4-6-24(20,21)22/h1-6,10H2,(H,17,18,19)(H,20,21,22)(H3,11,12,13,14,15,16)
InChIKeyMGTDDCXDUOOENC-UHFFFAOYSA-N
MW385.43 g/mol
LogP-2.16
Rot. Bonds11

About 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 59787566) has the molecular formula C9H19N7O6S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID59787566
Molecular FormulaC9H19N7O6S2
Molecular Weight385.43 g/mol
Exact Mass385.08
IUPAC Name2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESNCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C9H19N7O6S2/c10-1-2-11-7-14-8(12-3-5-23(17,18)19)16-9(15-7)13-4-6-24(20,21)22/h1-6,10H2,(H,17,18,19)(H,20,21,22)(H3,11,12,13,14,15,16)
InChIKeyMGTDDCXDUOOENC-UHFFFAOYSA-N
XLogP-2.16
TPSA209.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500385.43
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 59787572
3-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
CID 90250674
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
CID 59787575
4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 88584275
2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 167346558
2-N,4-N-bis(2-aminoethyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine
CID 118119736
2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 59172480
4-N-(2-aminoethyl)-6-N-methyl-2-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 135043247
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 59787566) is 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is NCCNc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is MGTDDCXDUOOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N7O6S2/c10-1-2-11-7-14-8(12-3-5-23(17,18)19)16-9(15-7)13-4-6-24(20,21)22/h1-6,10H2,(H,17,18,19)(H,20,21,22)(H3,11,12,13,14,15,16).
What are the key properties of 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 385.43 g/mol, XLogP of -2.16, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 59787566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).