1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol

C24H47N5O4 — CID 67518528

IUPAC1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol
SMILESCCCCOCN(COCCCC)c1nc(C)nc(N(COCCCC)C(O)CCCC)n1
InChIInChI=1S/C24H47N5O4/c1-6-10-14-22(30)29(20-33-17-13-9-4)24-26-21(5)25-23(27-24)28(18-31-15-11-7-2)19-32-16-12-8-3/h22,30H,6-20H2,1-5H3
InChIKeyHXPNXSOVNQBIPA-UHFFFAOYSA-N
MW469.67 g/mol
LogP4.62
Rot. Bonds21

About 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol

1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol (PubChem CID 67518528) has the molecular formula C24H47N5O4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol
PubChem CID67518528
Molecular FormulaC24H47N5O4
Molecular Weight469.67 g/mol
Exact Mass469.36
IUPAC Name1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol
SMILESCCCCOCN(COCCCC)c1nc(C)nc(N(COCCCC)C(O)CCCC)n1
InChIInChI=1S/C24H47N5O4/c1-6-10-14-22(30)29(20-33-17-13-9-4)24-26-21(5)25-23(27-24)28(18-31-15-11-7-2)19-32-16-12-8-3/h22,30H,6-20H2,1-5H3
InChIKeyHXPNXSOVNQBIPA-UHFFFAOYSA-N
XLogP4.62
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?
The IUPAC name of 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol (CID 67518528) is 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol.
What is the SMILES notation for 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?
The canonical SMILES for 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol is CCCCOCN(COCCCC)c1nc(C)nc(N(COCCCC)C(O)CCCC)n1.
What is the InChIKey of 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?
The InChIKey is HXPNXSOVNQBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N5O4/c1-6-10-14-22(30)29(20-33-17-13-9-4)24-26-21(5)25-23(27-24)28(18-31-15-11-7-2)19-32-16-12-8-3/h22,30H,6-20H2,1-5H3.
What are the key properties of 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?
1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol has a molecular weight of 469.67 g/mol, XLogP of 4.62, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(butoxymethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol is sourced from PubChem (CID 67518528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).