sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate

C9H15ClN5NaO5S — CID 101230976

IUPACsodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(Cl)nc(N(CCO)CCO)n1.[Na+]
InChIInChI=1S/C9H16ClN5O5S.Na/c10-7-12-8(11-1-6-21(18,19)20)14-9(13-7)15(2-4-16)3-5-17;/h16-17H,1-6H2,(H,18,19,20)(H,11,12,13,14);/q;+1/p-1
InChIKeySKFYLBZNUJATCK-UHFFFAOYSA-M
MW363.76 g/mol
LogP-4.72
Rot. Bonds9

About sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate

sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 101230976) has the molecular formula C9H15ClN5NaO5S and a molecular weight of 363.76 g/mol. Its IUPAC name is sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate
PubChem CID101230976
Molecular FormulaC9H15ClN5NaO5S
Molecular Weight363.76 g/mol
Exact Mass363.04
IUPAC Namesodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(Cl)nc(N(CCO)CCO)n1.[Na+]
InChIInChI=1S/C9H16ClN5O5S.Na/c10-7-12-8(11-1-6-21(18,19)20)14-9(13-7)15(2-4-16)3-5-17;/h16-17H,1-6H2,(H,18,19,20)(H,11,12,13,14);/q;+1/p-1
InChIKeySKFYLBZNUJATCK-UHFFFAOYSA-M
XLogP-4.72
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 5-4.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 101230976) is sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate is O=S(=O)([O-])CCNc1nc(Cl)nc(N(CCO)CCO)n1.[Na+].
What is the InChIKey of sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The InChIKey is SKFYLBZNUJATCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16ClN5O5S.Na/c10-7-12-8(11-1-6-21(18,19)20)14-9(13-7)15(2-4-16)3-5-17;/h16-17H,1-6H2,(H,18,19,20)(H,11,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate?
sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 363.76 g/mol, XLogP of -4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 101230976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).