2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine

C33H66N6O2 — CID 71346122

IUPAC2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(N)nc(NCCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C33H66N6O2/c1-3-5-7-9-11-13-15-17-19-21-27-40-29-23-25-35-32-37-31(34)38-33(39-32)36-26-24-30-41-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H4,34,35,36,37,38,39)
InChIKeyCDWWOQRJQVQDLA-UHFFFAOYSA-N
MW578.93 g/mol
LogP8.93
Rot. Bonds32

About 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 71346122) has the molecular formula C33H66N6O2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID71346122
Molecular FormulaC33H66N6O2
Molecular Weight578.93 g/mol
Exact Mass578.52
IUPAC Name2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(N)nc(NCCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C33H66N6O2/c1-3-5-7-9-11-13-15-17-19-21-27-40-29-23-25-35-32-37-31(34)38-33(39-32)36-26-24-30-41-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H4,34,35,36,37,38,39)
InChIKeyCDWWOQRJQVQDLA-UHFFFAOYSA-N
XLogP8.93
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (CID 71346122) is 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOCCCNc1nc(N)nc(NCCCOCCCCCCCCCCCC)n1.
What is the InChIKey of 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CDWWOQRJQVQDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N6O2/c1-3-5-7-9-11-13-15-17-19-21-27-40-29-23-25-35-32-37-31(34)38-33(39-32)36-26-24-30-41-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3,(H4,34,35,36,37,38,39).
What are the key properties of 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 578.93 g/mol, XLogP of 8.93, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71346122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).