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

C39H69N5O6 — CID 67115581

IUPAC6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCc1cccc(-c2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)c1COCCCC
InChIInChI=1S/C39H69N5O6/c1-7-13-22-45-28-34-20-19-21-35(36(34)29-46-23-14-8-2)37-40-38(43(30-47-24-15-9-3)31-48-25-16-10-4)42-39(41-37)44(32-49-26-17-11-5)33-50-27-18-12-6/h19-21H,7-18,22-33H2,1-6H3
InChIKeyGRPINXNXCCLVIJ-UHFFFAOYSA-N
MW704.01 g/mol
LogP8.88
Rot. Bonds33

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

6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67115581) has the molecular formula C39H69N5O6 and a molecular weight of 704.01 g/mol. Its IUPAC name is 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID67115581
Molecular FormulaC39H69N5O6
Molecular Weight704.01 g/mol
Exact Mass703.52
IUPAC Name6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCc1cccc(-c2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)c1COCCCC
InChIInChI=1S/C39H69N5O6/c1-7-13-22-45-28-34-20-19-21-35(36(34)29-46-23-14-8-2)37-40-38(43(30-47-24-15-9-3)31-48-25-16-10-4)42-39(41-37)44(32-49-26-17-11-5)33-50-27-18-12-6/h19-21H,7-18,22-33H2,1-6H3
InChIKeyGRPINXNXCCLVIJ-UHFFFAOYSA-N
XLogP8.88
TPSA100.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.01
LogP ≤ 58.88
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(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine (CID 67115581) is 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine is CCCCOCc1cccc(-c2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)c1COCCCC.
What is the InChIKey of 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GRPINXNXCCLVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N5O6/c1-7-13-22-45-28-34-20-19-21-35(36(34)29-46-23-14-8-2)37-40-38(43(30-47-24-15-9-3)31-48-25-16-10-4)42-39(41-37)44(32-49-26-17-11-5)33-50-27-18-12-6/h19-21H,7-18,22-33H2,1-6H3.
What are the key properties of 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine?
6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 704.01 g/mol, XLogP of 8.88, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-bis(butoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).