4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

C37H48N4OP+ — CID 10876218

IUPAC4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3[P+](C)(O)n3/c(c(CC)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3CC)=C\C1=N2
InChIInChI=1S/C37H48N4OP/c1-10-22-23(11-2)31-19-35-28(16-7)29(17-8)37-21-33-25(13-4)24(12-3)32(39-33)20-36-27(15-6)26(14-5)34(18-30(22)38-31)40(36)43(9,42)41(35)37/h18-21,42H,10-17H2,1-9H3/q+1/b30-18-,31-19-,32-20-,33-21-,34-18-,35-19-,36-20-,37-21-
InChIKeyCEJVDQAJYPHZCH-RZBFMZLGSA-N
MW595.79 g/mol
LogP7.73
Rot. Bonds8

About 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (PubChem CID 10876218) has the molecular formula C37H48N4OP+ and a molecular weight of 595.79 g/mol. Its IUPAC name is 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

Molecular Properties

Compound Name4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
PubChem CID10876218
Molecular FormulaC37H48N4OP+
Molecular Weight595.79 g/mol
Exact Mass595.36
IUPAC Name4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3[P+](C)(O)n3/c(c(CC)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3CC)=C\C1=N2
InChIInChI=1S/C37H48N4OP/c1-10-22-23(11-2)31-19-35-28(16-7)29(17-8)37-21-33-25(13-4)24(12-3)32(39-33)20-36-27(15-6)26(14-5)34(18-30(22)38-31)40(36)43(9,42)41(35)37/h18-21,42H,10-17H2,1-9H3/q+1/b30-18-,31-19-,32-20-,33-21-,34-18-,35-19-,36-20-,37-21-
InChIKeyCEJVDQAJYPHZCH-RZBFMZLGSA-N
XLogP7.73
TPSA54.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (CID 10876218) is 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.
What is the SMILES notation for 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The canonical SMILES for 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is CCC1=C(CC)/C2=C/c3c(CC)c(CC)c4n3[P+](C)(O)n3/c(c(CC)c(CC)/c3=C/C3=N/C(=C\4)C(CC)=C3CC)=C\C1=N2.
What is the InChIKey of 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The InChIKey is CEJVDQAJYPHZCH-RZBFMZLGSA-N. The full InChI is InChI=1S/C37H48N4OP/c1-10-22-23(11-2)31-19-35-28(16-7)29(17-8)37-21-33-25(13-4)24(12-3)32(39-33)20-36-27(15-6)26(14-5)34(18-30(22)38-31)40(36)43(9,42)41(35)37/h18-21,42H,10-17H2,1-9H3/q+1/b30-18-,31-19-,32-20-,33-21-,34-18-,35-19-,36-20-,37-21-.
What are the key properties of 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene has a molecular weight of 595.79 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is sourced from PubChem (CID 10876218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).