N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine

C27H51ClN4O — CID 137497510

IUPACN,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C27H51ClN4O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-30-25(28)29-26(31-27)32(22-8-5-2)23-9-6-3/h4-24H2,1-3H3
InChIKeyFHIWNCIUTXKODM-UHFFFAOYSA-N
MW483.19 g/mol
LogP8.79
Rot. Bonds23

About N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine

N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine (PubChem CID 137497510) has the molecular formula C27H51ClN4O and a molecular weight of 483.19 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine
PubChem CID137497510
Molecular FormulaC27H51ClN4O
Molecular Weight483.19 g/mol
Exact Mass482.38
IUPAC NameN,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C27H51ClN4O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-30-25(28)29-26(31-27)32(22-8-5-2)23-9-6-3/h4-24H2,1-3H3
InChIKeyFHIWNCIUTXKODM-UHFFFAOYSA-N
XLogP8.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 58.79
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 N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine?
The IUPAC name of N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine (CID 137497510) is N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine is CCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCC)CCCC)n1.
What is the InChIKey of N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine?
The InChIKey is FHIWNCIUTXKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51ClN4O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27-30-25(28)29-26(31-27)32(22-8-5-2)23-9-6-3/h4-24H2,1-3H3.
What are the key properties of N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine?
N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine has a molecular weight of 483.19 g/mol, XLogP of 8.79, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-6-hexadecoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).