2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine

C24H48N6O5 — CID 18695054

IUPAC2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCON(C)c1nc(N(OCCCC)OCCCC)nc(N(OCCCC)OCCCC)n1
InChIInChI=1S/C24H48N6O5/c1-7-12-17-31-28(6)22-25-23(29(32-18-13-8-2)33-19-14-9-3)27-24(26-22)30(34-20-15-10-4)35-21-16-11-5/h7-21H2,1-6H3
InChIKeyLGASUQPDUBAETF-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.58
Rot. Bonds23

About 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 18695054) has the molecular formula C24H48N6O5 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID18695054
Molecular FormulaC24H48N6O5
Molecular Weight500.69 g/mol
Exact Mass500.37
IUPAC Name2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCON(C)c1nc(N(OCCCC)OCCCC)nc(N(OCCCC)OCCCC)n1
InChIInChI=1S/C24H48N6O5/c1-7-12-17-31-28(6)22-25-23(29(32-18-13-8-2)33-19-14-9-3)27-24(26-22)30(34-20-15-10-4)35-21-16-11-5/h7-21H2,1-6H3
InChIKeyLGASUQPDUBAETF-UHFFFAOYSA-N
XLogP5.58
TPSA94.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

N2,N2,N4,N4,N6,N6-Hexakis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 202358
N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 13160132
2-N,2-N,4-N,4-N,6-N,6-N-hexaethoxy-1,3,5-triazine-2,4,6-triamine
CID 18369697
2-N,2-N,4-N-tributoxy-4-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 18695052
2-N-butoxy-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 18695053
2-N,2-N,4-N,6-N-tetrabutoxy-4-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 18695062
2-N-butoxy-2-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 19877060
2-N-butoxy-4-N-methoxy-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 19960736
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(propoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20255910
2-N,2-N,4-N-tributoxy-4-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20312324
2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20509508
2-N-(ethoxymethyl)-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 20822528

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 18695054) is 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine is CCCCON(C)c1nc(N(OCCCC)OCCCC)nc(N(OCCCC)OCCCC)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LGASUQPDUBAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N6O5/c1-7-12-17-31-28(6)22-25-23(29(32-18-13-8-2)33-19-14-9-3)27-24(26-22)30(34-20-15-10-4)35-21-16-11-5/h7-21H2,1-6H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 500.69 g/mol, XLogP of 5.58, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N-pentabutoxy-6-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18695054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).