6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine

C41H80ClN5O2 — CID 58841549

IUPAC6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCC(CCCCCC)COCCCNc1nc(Cl)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1
InChIInChI=1S/C41H80ClN5O2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-48-33-25-31-43-40-45-39(42)46-41(47-40)44-32-26-34-49-36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-38H,5-36H2,1-4H3,(H2,43,44,45,46,47)
InChIKeyBGANCXTWMRMMKB-UHFFFAOYSA-N
MW710.58 g/mol
LogP12.84
Rot. Bonds38

About 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58841549) has the molecular formula C41H80ClN5O2 and a molecular weight of 710.58 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine
PubChem CID58841549
Molecular FormulaC41H80ClN5O2
Molecular Weight710.58 g/mol
Exact Mass709.60
IUPAC Name6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCC(CCCCCC)COCCCNc1nc(Cl)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1
InChIInChI=1S/C41H80ClN5O2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-48-33-25-31-43-40-45-39(42)46-41(47-40)44-32-26-34-49-36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-38H,5-36H2,1-4H3,(H2,43,44,45,46,47)
InChIKeyBGANCXTWMRMMKB-UHFFFAOYSA-N
XLogP12.84
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.58
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine (CID 58841549) is 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCC(CCCCCC)COCCCNc1nc(Cl)nc(NCCCOCC(CCCCCC)CCCCCCCC)n1.
What is the InChIKey of 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BGANCXTWMRMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80ClN5O2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-48-33-25-31-43-40-45-39(42)46-41(47-40)44-32-26-34-49-36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h37-38H,5-36H2,1-4H3,(H2,43,44,45,46,47).
What are the key properties of 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 710.58 g/mol, XLogP of 12.84, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis[3-(2-hexyldecoxy)propyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58841549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).