1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol

C36H44N4O — CID 23583304

IUPAC1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c2CCC5=C4CC)c(CC)c3CC)c(CC)c1C(C)O
InChIInChI=1S/C36H44N4O/c1-8-20-21(9-2)29-17-32-25(13-6)34(19(7)41)33(38-32)18-31-22(10-3)24(12-5)35(39-31)27-15-14-26-23(11-4)30(40-36(26)27)16-28(20)37-29/h16-19,37-38,41H,8-15H2,1-7H3/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,35-27-
InChIKeyICIIHQOYXFXUKM-KWUDJTAUSA-N
MW548.78 g/mol
LogP9.05
Rot. Bonds7

About 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol

1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol (PubChem CID 23583304) has the molecular formula C36H44N4O and a molecular weight of 548.78 g/mol. Its IUPAC name is 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol.

Molecular Properties

Compound Name1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol
PubChem CID23583304
Molecular FormulaC36H44N4O
Molecular Weight548.78 g/mol
Exact Mass548.35
IUPAC Name1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c2CCC5=C4CC)c(CC)c3CC)c(CC)c1C(C)O
InChIInChI=1S/C36H44N4O/c1-8-20-21(9-2)29-17-32-25(13-6)34(19(7)41)33(38-32)18-31-22(10-3)24(12-5)35(39-31)27-15-14-26-23(11-4)30(40-36(26)27)16-28(20)37-29/h16-19,37-38,41H,8-15H2,1-7H3/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,35-27-
InChIKeyICIIHQOYXFXUKM-KWUDJTAUSA-N
XLogP9.05
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol?
The IUPAC name of 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol (CID 23583304) is 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol.
What is the SMILES notation for 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol?
The canonical SMILES for 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c2CCC5=C4CC)c(CC)c3CC)c(CC)c1C(C)O.
What is the InChIKey of 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol?
The InChIKey is ICIIHQOYXFXUKM-KWUDJTAUSA-N. The full InChI is InChI=1S/C36H44N4O/c1-8-20-21(9-2)29-17-32-25(13-6)34(19(7)41)33(38-32)18-31-22(10-3)24(12-5)35(39-31)27-15-14-26-23(11-4)30(40-36(26)27)16-28(20)37-29/h16-19,37-38,41H,8-15H2,1-7H3/b28-16-,29-17-,30-16-,31-18-,32-17-,33-18-,35-27-.
What are the key properties of 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol?
1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol has a molecular weight of 548.78 g/mol, XLogP of 9.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol is sourced from PubChem (CID 23583304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).