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

C29H55N5O4 — CID 70842070

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

1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol (PubChem CID 70842070) has the molecular formula C29H55N5O4 and a molecular weight of 537.79 g/mol. Its IUPAC name is 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol.

Molecular Properties

• Compound Name: 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol
• PubChem CID: 70842070
• Molecular Formula: C29H55N5O4
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.43
• IUPAC Name: 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol
• SMILES: CCCCOCN(COCCCC)c1nc(C2CCCCC2)nc(N(COCCCC)C(O)CCCC)n1
• InChI: InChI=1S/C29H55N5O4/c1-5-9-18-26(35)34(24-38-21-12-8-4)29-31-27(25-16-14-13-15-17-25)30-28(32-29)33(22-36-19-10-6-2)23-37-20-11-7-3/h25-26,35H,5-24H2,1-4H3
• InChIKey: WOKMAERMXGXPFX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?

The IUPAC name of 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol (CID 70842070) is 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol.

What is the SMILES notation for 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?

The canonical SMILES for 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol is CCCCOCN(COCCCC)c1nc(C2CCCCC2)nc(N(COCCCC)C(O)CCCC)n1.

What is the InChIKey of 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?

The InChIKey is WOKMAERMXGXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N5O4/c1-5-9-18-26(35)34(24-38-21-12-8-4)29-31-27(25-16-14-13-15-17-25)30-28(32-29)33(22-36-19-10-6-2)23-37-20-11-7-3/h25-26,35H,5-24H2,1-4H3.

What are the key properties of 1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol?

1-[[4-[bis(butoxymethyl)amino]-6-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol has a molecular weight of 537.79 g/mol, XLogP of 6.36, 22 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-cyclohexyl-1,3,5-triazin-2-yl]-(butoxymethyl)amino]pentan-1-ol is sourced from PubChem (CID 70842070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).