1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane

C23H49N3O2 — CID 144511599

IUPAC1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane
SMILESCC.CC1=CN(O)CC(C)(C)CC(C)(C)CN(O)CCC(C)(C)CNCC1C
InChIInChI=1S/C21H43N3O2.C2H6/c1-17-11-22-14-19(3,4)9-10-23(25)15-20(5,6)13-21(7,8)16-24(26)12-18(17)2;1-2/h12,17,22,25-26H,9-11,13-16H2,1-8H3;1-2H3
InChIKeyABJFFTUDBVPJNX-UHFFFAOYSA-N
MW399.66 g/mol
LogP5.40
Rot. Bonds

About 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane

1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane (PubChem CID 144511599) has the molecular formula C23H49N3O2 and a molecular weight of 399.66 g/mol. Its IUPAC name is 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane.

Molecular Properties

Compound Name1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane
PubChem CID144511599
Molecular FormulaC23H49N3O2
Molecular Weight399.66 g/mol
Exact Mass399.38
IUPAC Name1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane
SMILESCC.CC1=CN(O)CC(C)(C)CC(C)(C)CN(O)CCC(C)(C)CNCC1C
InChIInChI=1S/C21H43N3O2.C2H6/c1-17-11-22-14-19(3,4)9-10-23(25)15-20(5,6)13-21(7,8)16-24(26)12-18(17)2;1-2/h12,17,22,25-26H,9-11,13-16H2,1-8H3;1-2H3
InChIKeyABJFFTUDBVPJNX-UHFFFAOYSA-N
XLogP5.40
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane?
The IUPAC name of 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane (CID 144511599) is 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane.
What is the SMILES notation for 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane?
The canonical SMILES for 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane is CC.CC1=CN(O)CC(C)(C)CC(C)(C)CN(O)CCC(C)(C)CNCC1C.
What is the InChIKey of 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane?
The InChIKey is ABJFFTUDBVPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O2.C2H6/c1-17-11-22-14-19(3,4)9-10-23(25)15-20(5,6)13-21(7,8)16-24(26)12-18(17)2;1-2/h12,17,22,25-26H,9-11,13-16H2,1-8H3;1-2H3.
What are the key properties of 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane?
1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane has a molecular weight of 399.66 g/mol, XLogP of 5.40, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dihydroxy-3,4,8,8,13,13,15,15-octamethyl-1,6,11-triazacyclohexadec-2-ene;ethane is sourced from PubChem (CID 144511599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).