1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane

C36H74N2O6 — CID 150810470

IUPAC1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane
SMILESCOC(CCCCCCCCCCCCN1CCCN(CCCCCCCCCCCCC(OC)(OC)OC)C1)(OC)OC
InChIInChI=1S/C36H74N2O6/c1-39-35(40-2,41-3)28-23-19-15-11-7-9-13-17-21-25-30-37-32-27-33-38(34-37)31-26-22-18-14-10-8-12-16-20-24-29-36(42-4,43-5)44-6/h7-34H2,1-6H3
InChIKeyKHTYCKACIJIBML-UHFFFAOYSA-N
MW631.00 g/mol
LogP8.72
Rot. Bonds32

About 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane

1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane (PubChem CID 150810470) has the molecular formula C36H74N2O6 and a molecular weight of 631.00 g/mol. Its IUPAC name is 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane
PubChem CID150810470
Molecular FormulaC36H74N2O6
Molecular Weight631.00 g/mol
Exact Mass630.55
IUPAC Name1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane
SMILESCOC(CCCCCCCCCCCCN1CCCN(CCCCCCCCCCCCC(OC)(OC)OC)C1)(OC)OC
InChIInChI=1S/C36H74N2O6/c1-39-35(40-2,41-3)28-23-19-15-11-7-9-13-17-21-25-30-37-32-27-33-38(34-37)31-26-22-18-14-10-8-12-16-20-24-29-36(42-4,43-5)44-6/h7-34H2,1-6H3
InChIKeyKHTYCKACIJIBML-UHFFFAOYSA-N
XLogP8.72
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane?
The IUPAC name of 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane (CID 150810470) is 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane.
What is the SMILES notation for 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane?
The canonical SMILES for 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane is COC(CCCCCCCCCCCCN1CCCN(CCCCCCCCCCCCC(OC)(OC)OC)C1)(OC)OC.
What is the InChIKey of 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane?
The InChIKey is KHTYCKACIJIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2O6/c1-39-35(40-2,41-3)28-23-19-15-11-7-9-13-17-21-25-30-37-32-27-33-38(34-37)31-26-22-18-14-10-8-12-16-20-24-29-36(42-4,43-5)44-6/h7-34H2,1-6H3.
What are the key properties of 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane?
1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane has a molecular weight of 631.00 g/mol, XLogP of 8.72, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(13,13,13-trimethoxytridecyl)-1,3-diazinane is sourced from PubChem (CID 150810470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).