6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine

C35H68ClN5 — CID 3849060

IUPAC6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1
InChIInChI=1S/C35H68ClN5/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)34-37-33(36)38-35(39-34)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyXBJOOBWMOXLRHD-UHFFFAOYSA-N
MW594.42 g/mol
LogP11.58
Rot. Bonds30

About 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine (PubChem CID 3849060) has the molecular formula C35H68ClN5 and a molecular weight of 594.42 g/mol. Its IUPAC name is 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine
PubChem CID3849060
Molecular FormulaC35H68ClN5
Molecular Weight594.42 g/mol
Exact Mass593.52
IUPAC Name6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1
InChIInChI=1S/C35H68ClN5/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)34-37-33(36)38-35(39-34)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyXBJOOBWMOXLRHD-UHFFFAOYSA-N
XLogP11.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine (CID 3849060) is 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine is CCCCCCCCN(CCCCCCCC)c1nc(Cl)nc(N(CCCCCCCC)CCCCCCCC)n1.
What is the InChIKey of 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XBJOOBWMOXLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68ClN5/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)34-37-33(36)38-35(39-34)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3.
What are the key properties of 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine has a molecular weight of 594.42 g/mol, XLogP of 11.58, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N,4-N,4-N-tetraoctyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3849060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).