6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

C26H48N8O4 — CID 70429355

IUPAC6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C23H45N5O.C3H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-21-26-22(24)28-23(25)27-21;7-1-4-2(8)6-3(9)5-1/h2-20H2,1H3,(H4,24,25,26,27,28);(H3,4,5,6,7,8,9)
InChIKeyBXOGDDGDDSXHTA-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.61
Rot. Bonds20

About 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (PubChem CID 70429355) has the molecular formula C26H48N8O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
PubChem CID70429355
Molecular FormulaC26H48N8O4
Molecular Weight536.72 g/mol
Exact Mass536.38
IUPAC Name6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCCCCCCCCCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C23H45N5O.C3H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-21-26-22(24)28-23(25)27-21;7-1-4-2(8)6-3(9)5-1/h2-20H2,1H3,(H4,24,25,26,27,28);(H3,4,5,6,7,8,9)
InChIKeyBXOGDDGDDSXHTA-UHFFFAOYSA-N
XLogP3.61
TPSA198.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Octadecoxyethyl)-1,3,5-triazine-2,4-diamine
CID 56617929
6-(2-Butoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
CID 70429911
6-(2-Propoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
CID 70430287
6-(2-Propan-2-yloxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
CID 70430487

Frequently Asked Questions

What is the IUPAC name of 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (CID 70429355) is 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is CCCCCCCCCCCCCCCCCCOCCc1nc(N)nc(N)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The InChIKey is BXOGDDGDDSXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O.C3H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-21-26-22(24)28-23(25)27-21;7-1-4-2(8)6-3(9)5-1/h2-20H2,1H3,(H4,24,25,26,27,28);(H3,4,5,6,7,8,9).
What are the key properties of 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione has a molecular weight of 536.72 g/mol, XLogP of 3.61, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-octadecoxyethyl)-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 70429355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).