bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate

C27H56N2O3 — CID 18944415

IUPACbis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate
SMILESCCC(C)N(CCCC(C)OC(=O)OC(C)CCCN(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C27H56N2O3/c1-11-21(5)28(22(6)12-2)19-15-17-25(9)31-27(30)32-26(10)18-16-20-29(23(7)13-3)24(8)14-4/h21-26H,11-20H2,1-10H3
InChIKeyIDWGSIOOHXBTKD-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.28
Rot. Bonds18

About bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate

bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate (PubChem CID 18944415) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate.

Molecular Properties

Compound Namebis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate
PubChem CID18944415
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC Namebis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate
SMILESCCC(C)N(CCCC(C)OC(=O)OC(C)CCCN(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C27H56N2O3/c1-11-21(5)28(22(6)12-2)19-15-17-25(9)31-27(30)32-26(10)18-16-20-29(23(7)13-3)24(8)14-4/h21-26H,11-20H2,1-10H3
InChIKeyIDWGSIOOHXBTKD-UHFFFAOYSA-N
XLogP7.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate?
The IUPAC name of bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate (CID 18944415) is bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate.
What is the SMILES notation for bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate?
The canonical SMILES for bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate is CCC(C)N(CCCC(C)OC(=O)OC(C)CCCN(C(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate?
The InChIKey is IDWGSIOOHXBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O3/c1-11-21(5)28(22(6)12-2)19-15-17-25(9)31-27(30)32-26(10)18-16-20-29(23(7)13-3)24(8)14-4/h21-26H,11-20H2,1-10H3.
What are the key properties of bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate?
bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate has a molecular weight of 456.76 g/mol, XLogP of 7.28, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[di(butan-2-yl)amino]pentan-2-yl] carbonate is sourced from PubChem (CID 18944415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).