6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine

C33H57N5O6 — CID 67293736

IUPAC6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCOCc1cccc(-c2nc(N(COCCC)COCCC)nc(N(COCCC)COCCC)n2)c1COCCC
InChIInChI=1S/C33H57N5O6/c1-7-16-39-22-28-14-13-15-29(30(28)23-40-17-8-2)31-34-32(37(24-41-18-9-3)25-42-19-10-4)36-33(35-31)38(26-43-20-11-5)27-44-21-12-6/h13-15H,7-12,16-27H2,1-6H3
InChIKeyBRHSNSGATZHFJW-UHFFFAOYSA-N
MW619.85 g/mol
LogP6.54
Rot. Bonds27

About 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine

6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67293736) has the molecular formula C33H57N5O6 and a molecular weight of 619.85 g/mol. Its IUPAC name is 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID67293736
Molecular FormulaC33H57N5O6
Molecular Weight619.85 g/mol
Exact Mass619.43
IUPAC Name6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCOCc1cccc(-c2nc(N(COCCC)COCCC)nc(N(COCCC)COCCC)n2)c1COCCC
InChIInChI=1S/C33H57N5O6/c1-7-16-39-22-28-14-13-15-29(30(28)23-40-17-8-2)31-34-32(37(24-41-18-9-3)25-42-19-10-4)36-33(35-31)38(26-43-20-11-5)27-44-21-12-6/h13-15H,7-12,16-27H2,1-6H3
InChIKeyBRHSNSGATZHFJW-UHFFFAOYSA-N
XLogP6.54
TPSA100.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine (CID 67293736) is 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine is CCCOCc1cccc(-c2nc(N(COCCC)COCCC)nc(N(COCCC)COCCC)n2)c1COCCC.
What is the InChIKey of 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BRHSNSGATZHFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N5O6/c1-7-16-39-22-28-14-13-15-29(30(28)23-40-17-8-2)31-34-32(37(24-41-18-9-3)25-42-19-10-4)36-33(35-31)38(26-43-20-11-5)27-44-21-12-6/h13-15H,7-12,16-27H2,1-6H3.
What are the key properties of 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine?
6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 619.85 g/mol, XLogP of 6.54, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-bis(propoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67293736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).