2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

C29H58N6O4 — CID 3104614

IUPAC2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
InChIInChI=1S/C29H58N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-27-31-28(34(19-23-36)20-24-37)33-29(32-27)35(21-25-38)22-26-39/h36-39H,2-26H2,1H3,(H,30,31,32,33)
InChIKeyQRSRKFFLIKCZGU-UHFFFAOYSA-N
MW554.82 g/mol
LogP4.13
Rot. Bonds28

About 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 3104614) has the molecular formula C29H58N6O4 and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID3104614
Molecular FormulaC29H58N6O4
Molecular Weight554.82 g/mol
Exact Mass554.45
IUPAC Name2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
InChIInChI=1S/C29H58N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-27-31-28(34(19-23-36)20-24-37)33-29(32-27)35(21-25-38)22-26-39/h36-39H,2-26H2,1H3,(H,30,31,32,33)
InChIKeyQRSRKFFLIKCZGU-UHFFFAOYSA-N
XLogP4.13
TPSA138.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.82
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 3104614) is 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1.
What is the InChIKey of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is QRSRKFFLIKCZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-27-31-28(34(19-23-36)20-24-37)33-29(32-27)35(21-25-38)22-26-39/h36-39H,2-26H2,1H3,(H,30,31,32,33).
What are the key properties of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 554.82 g/mol, XLogP of 4.13, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(octadecylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 3104614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).