1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one

C24H48N6O6 — CID 118048048

IUPAC1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one
SMILESCCN(CCO)CCC(=O)N1CN(C(=O)CCN(CC)CCO)CN(C(=O)CCN(CC)CCO)C1
InChIInChI=1S/C24H48N6O6/c1-4-25(13-16-31)10-7-22(34)28-19-29(23(35)8-11-26(5-2)14-17-32)21-30(20-28)24(36)9-12-27(6-3)15-18-33/h31-33H,4-21H2,1-3H3
InChIKeyZCNGBHVOQHFPPN-UHFFFAOYSA-N
MW516.68 g/mol
LogP-1.53
Rot. Bonds18

About 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one

1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one (PubChem CID 118048048) has the molecular formula C24H48N6O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one
PubChem CID118048048
Molecular FormulaC24H48N6O6
Molecular Weight516.68 g/mol
Exact Mass516.36
IUPAC Name1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one
SMILESCCN(CCO)CCC(=O)N1CN(C(=O)CCN(CC)CCO)CN(C(=O)CCN(CC)CCO)C1
InChIInChI=1S/C24H48N6O6/c1-4-25(13-16-31)10-7-22(34)28-19-29(23(35)8-11-26(5-2)14-17-32)21-30(20-28)24(36)9-12-27(6-3)15-18-33/h31-33H,4-21H2,1-3H3
InChIKeyZCNGBHVOQHFPPN-UHFFFAOYSA-N
XLogP-1.53
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one?
The IUPAC name of 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one (CID 118048048) is 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one.
What is the SMILES notation for 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one?
The canonical SMILES for 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one is CCN(CCO)CCC(=O)N1CN(C(=O)CCN(CC)CCO)CN(C(=O)CCN(CC)CCO)C1.
What is the InChIKey of 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one?
The InChIKey is ZCNGBHVOQHFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N6O6/c1-4-25(13-16-31)10-7-22(34)28-19-29(23(35)8-11-26(5-2)14-17-32)21-30(20-28)24(36)9-12-27(6-3)15-18-33/h31-33H,4-21H2,1-3H3.
What are the key properties of 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one?
1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one has a molecular weight of 516.68 g/mol, XLogP of -1.53, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-[ethyl(2-hydroxyethyl)amino]propanoyl]-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one is sourced from PubChem (CID 118048048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).