1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

C36H72N6O6 — CID 155382458

IUPAC1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CC(C)C)c1=O
InChIInChI=1S/C36H72N6O6/c1-8-13-18-37(19-14-9-2)24-31(43)27-40-34(46)41(28-32(44)25-38(20-15-10-3)21-16-11-4)36(48)42(35(40)47)29-33(45)26-39(22-17-12-5)23-30(6)7/h30-33,43-45H,8-29H2,1-7H3
InChIKeyAYVUJOXCTQIENZ-UHFFFAOYSA-N
MW685.01 g/mol
LogP2.82
Rot. Bonds29

About 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155382458) has the molecular formula C36H72N6O6 and a molecular weight of 685.01 g/mol. Its IUPAC name is 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID155382458
Molecular FormulaC36H72N6O6
Molecular Weight685.01 g/mol
Exact Mass684.55
IUPAC Name1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CC(C)C)c1=O
InChIInChI=1S/C36H72N6O6/c1-8-13-18-37(19-14-9-2)24-31(43)27-40-34(46)41(28-32(44)25-38(20-15-10-3)21-16-11-4)36(48)42(35(40)47)29-33(45)26-39(22-17-12-5)23-30(6)7/h30-33,43-45H,8-29H2,1-7H3
InChIKeyAYVUJOXCTQIENZ-UHFFFAOYSA-N
XLogP2.82
TPSA136.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (CID 155382458) is 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is CCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CC(C)C)c1=O.
What is the InChIKey of 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AYVUJOXCTQIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N6O6/c1-8-13-18-37(19-14-9-2)24-31(43)27-40-34(46)41(28-32(44)25-38(20-15-10-3)21-16-11-4)36(48)42(35(40)47)29-33(45)26-39(22-17-12-5)23-30(6)7/h30-33,43-45H,8-29H2,1-7H3.
What are the key properties of 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 685.01 g/mol, XLogP of 2.82, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl(2-methylpropyl)amino]-2-hydroxypropyl]-3,5-bis[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155382458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).