2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine

C27H50N6O4 — CID 22382381

IUPAC2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCNc1nc(NCCCCCC)nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)n1
InChIInChI=1S/C27H50N6O4/c1-7-9-11-13-15-28-23-30-24(29-16-14-12-10-8-2)32-25(31-23)33(21-17-34-26(3,4)35-18-21)22-19-36-27(5,6)37-20-22/h21-22H,7-20H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyPPBZZWGIAIABCX-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.97
Rot. Bonds15

About 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine

2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 22382381) has the molecular formula C27H50N6O4 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine
PubChem CID22382381
Molecular FormulaC27H50N6O4
Molecular Weight522.74 g/mol
Exact Mass522.39
IUPAC Name2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCNc1nc(NCCCCCC)nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)n1
InChIInChI=1S/C27H50N6O4/c1-7-9-11-13-15-28-23-30-24(29-16-14-12-10-8-2)32-25(31-23)33(21-17-34-26(3,4)35-18-21)22-19-36-27(5,6)37-20-22/h21-22H,7-20H2,1-6H3,(H2,28,29,30,31,32)
InChIKeyPPBZZWGIAIABCX-UHFFFAOYSA-N
XLogP4.97
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine (CID 22382381) is 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine is CCCCCCNc1nc(NCCCCCC)nc(N(C2COC(C)(C)OC2)C2COC(C)(C)OC2)n1.
What is the InChIKey of 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PPBZZWGIAIABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N6O4/c1-7-9-11-13-15-28-23-30-24(29-16-14-12-10-8-2)32-25(31-23)33(21-17-34-26(3,4)35-18-21)22-19-36-27(5,6)37-20-22/h21-22H,7-20H2,1-6H3,(H2,28,29,30,31,32).
What are the key properties of 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 522.74 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis(2,2-dimethyl-1,3-dioxan-5-yl)-4-N,6-N-dihexyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 22382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).