2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C16H28N12O10S2 — CID 21351719

IUPAC2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(NCC(O)CO)nc(NNc2nc(/N=C/CSOOO)nc(NCC(O)CO)n2)n1
InChIInChI=1S/C16H28N12O10S2/c29-7-9(31)5-19-13-21-11(17-1-3-39-38-37-33)23-15(25-13)27-28-16-24-12(18-2-4-40(34,35)36)22-14(26-16)20-6-10(32)8-30/h1,9-10,29-33H,2-8H2,(H,34,35,36)(H2,19,21,23,25,27)(H3,18,20,22,24,26,28)/b17-1+
InChIKeySRULURNKGOLSRI-BGJNBMQZSA-N
MW612.61 g/mol
LogP-2.90
Rot. Bonds20

About 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 21351719) has the molecular formula C16H28N12O10S2 and a molecular weight of 612.61 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID21351719
Molecular FormulaC16H28N12O10S2
Molecular Weight612.61 g/mol
Exact Mass612.15
IUPAC Name2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(NCC(O)CO)nc(NNc2nc(/N=C/CSOOO)nc(NCC(O)CO)n2)n1
InChIInChI=1S/C16H28N12O10S2/c29-7-9(31)5-19-13-21-11(17-1-3-39-38-37-33)23-15(25-13)27-28-16-24-12(18-2-4-40(34,35)36)22-14(26-16)20-6-10(32)8-30/h1,9-10,29-33H,2-8H2,(H,34,35,36)(H2,19,21,23,25,27)(H3,18,20,22,24,26,28)/b17-1+
InChIKeySRULURNKGOLSRI-BGJNBMQZSA-N
XLogP-2.90
TPSA323.83 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 5-2.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 21351719) is 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1nc(NCC(O)CO)nc(NNc2nc(/N=C/CSOOO)nc(NCC(O)CO)n2)n1.
What is the InChIKey of 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is SRULURNKGOLSRI-BGJNBMQZSA-N. The full InChI is InChI=1S/C16H28N12O10S2/c29-7-9(31)5-19-13-21-11(17-1-3-39-38-37-33)23-15(25-13)27-28-16-24-12(18-2-4-40(34,35)36)22-14(26-16)20-6-10(32)8-30/h1,9-10,29-33H,2-8H2,(H,34,35,36)(H2,19,21,23,25,27)(H3,18,20,22,24,26,28)/b17-1+.
What are the key properties of 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 612.61 g/mol, XLogP of -2.90, 20 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxypropylamino)-6-[2-[4-(2,3-dihydroxypropylamino)-6-[(E)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]hydrazinyl]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 21351719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).