2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine

C49H98N6O4 — CID 58841545

IUPAC2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCC)nc(NCCOCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C49H98N6O4/c1-4-7-10-13-16-19-22-25-28-31-39-56-42-34-36-50-47-53-48(51-37-35-43-57-40-32-29-26-23-20-17-14-11-8-5-2)55-49(54-47)52-38-44-59-46-45-58-41-33-30-27-24-21-18-15-12-9-6-3/h4-46H2,1-3H3,(H3,50,51,52,53,54,55)
InChIKeyMVBNDKQKXNSKAV-UHFFFAOYSA-N
MW835.36 g/mol
LogP13.72
Rot. Bonds50

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

2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841545) has the molecular formula C49H98N6O4 and a molecular weight of 835.36 g/mol. Its IUPAC name is 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58841545
Molecular FormulaC49H98N6O4
Molecular Weight835.36 g/mol
Exact Mass834.76
IUPAC Name2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCC)nc(NCCOCCOCCCCCCCCCCCC)n1
InChIInChI=1S/C49H98N6O4/c1-4-7-10-13-16-19-22-25-28-31-39-56-42-34-36-50-47-53-48(51-37-35-43-57-40-32-29-26-23-20-17-14-11-8-5-2)55-49(54-47)52-38-44-59-46-45-58-41-33-30-27-24-21-18-15-12-9-6-3/h4-46H2,1-3H3,(H3,50,51,52,53,54,55)
InChIKeyMVBNDKQKXNSKAV-UHFFFAOYSA-N
XLogP13.72
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.36
LogP ≤ 513.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (CID 58841545) is 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOCCCNc1nc(NCCCOCCCCCCCCCCCC)nc(NCCOCCOCCCCCCCCCCCC)n1.
What is the InChIKey of 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MVBNDKQKXNSKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N6O4/c1-4-7-10-13-16-19-22-25-28-31-39-56-42-34-36-50-47-53-48(51-37-35-43-57-40-32-29-26-23-20-17-14-11-8-5-2)55-49(54-47)52-38-44-59-46-45-58-41-33-30-27-24-21-18-15-12-9-6-3/h4-46H2,1-3H3,(H3,50,51,52,53,54,55).
What are the key properties of 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 835.36 g/mol, XLogP of 13.72, 50 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-dodecoxyethoxy)ethyl]-4-N,6-N-bis(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).