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

C38H78N8O — CID 58841547

IUPAC2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCN(CCCC)CCCC)nc(NCCN(CCCC)CCCC)n1
InChIInChI=1S/C38H78N8O/c1-6-11-16-17-18-19-20-21-22-23-34-47-35-24-25-39-36-42-37(40-26-32-45(28-12-7-2)29-13-8-3)44-38(43-36)41-27-33-46(30-14-9-4)31-15-10-5/h6-35H2,1-5H3,(H3,39,40,41,42,43,44)
InChIKeyGORGPNNXNYSETB-UHFFFAOYSA-N
MW663.10 g/mol
LogP9.24
Rot. Bonds36

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

2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841547) has the molecular formula C38H78N8O and a molecular weight of 663.10 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58841547
Molecular FormulaC38H78N8O
Molecular Weight663.10 g/mol
Exact Mass662.63
IUPAC Name2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCOCCCNc1nc(NCCN(CCCC)CCCC)nc(NCCN(CCCC)CCCC)n1
InChIInChI=1S/C38H78N8O/c1-6-11-16-17-18-19-20-21-22-23-34-47-35-24-25-39-36-42-37(40-26-32-45(28-12-7-2)29-13-8-3)44-38(43-36)41-27-33-46(30-14-9-4)31-15-10-5/h6-35H2,1-5H3,(H3,39,40,41,42,43,44)
InChIKeyGORGPNNXNYSETB-UHFFFAOYSA-N
XLogP9.24
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine (CID 58841547) is 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOCCCNc1nc(NCCN(CCCC)CCCC)nc(NCCN(CCCC)CCCC)n1.
What is the InChIKey of 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GORGPNNXNYSETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N8O/c1-6-11-16-17-18-19-20-21-22-23-34-47-35-24-25-39-36-42-37(40-26-32-45(28-12-7-2)29-13-8-3)44-38(43-36)41-27-33-46(30-14-9-4)31-15-10-5/h6-35H2,1-5H3,(H3,39,40,41,42,43,44).
What are the key properties of 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 663.10 g/mol, XLogP of 9.24, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[2-(dibutylamino)ethyl]-6-N-(3-dodecoxypropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).