disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate

C12H20N6Na2O4 — CID 167346551

IUPACdisodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILES[CH2-]CNc1nc(NCCC(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C12H21N6O4.2Na/c1-2-13-10-15-11(14-4-3-9(21)22)17-12(16-10)18(5-7-19)6-8-20;;/h19-20H,1-8H2,(H,21,22)(H2,13,14,15,16,17);;/q-1;2*+1/p-1
InChIKeyDRRXXQSAWVLHLH-UHFFFAOYSA-M
MW358.31 g/mol
LogP-8.53
Rot. Bonds11

About disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate

disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 167346551) has the molecular formula C12H20N6Na2O4 and a molecular weight of 358.31 g/mol. Its IUPAC name is disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namedisodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID167346551
Molecular FormulaC12H20N6Na2O4
Molecular Weight358.31 g/mol
Exact Mass358.13
IUPAC Namedisodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILES[CH2-]CNc1nc(NCCC(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C12H21N6O4.2Na/c1-2-13-10-15-11(14-4-3-9(21)22)17-12(16-10)18(5-7-19)6-8-20;;/h19-20H,1-8H2,(H,21,22)(H2,13,14,15,16,17);;/q-1;2*+1/p-1
InChIKeyDRRXXQSAWVLHLH-UHFFFAOYSA-M
XLogP-8.53
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 5-8.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate (CID 167346551) is disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate is [CH2-]CNc1nc(NCCC(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is DRRXXQSAWVLHLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N6O4.2Na/c1-2-13-10-15-11(14-4-3-9(21)22)17-12(16-10)18(5-7-19)6-8-20;;/h19-20H,1-8H2,(H,21,22)(H2,13,14,15,16,17);;/q-1;2*+1/p-1.
What are the key properties of disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 358.31 g/mol, XLogP of -8.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 167346551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).