3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium

C25H39NP+ — CID 139542257

IUPAC3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium
SMILESCc1cc(C)c(-[n+]2ccp(C3CCCCCCCCCCCC3)c2)c(C)c1
InChIInChI=1S/C25H39NP/c1-21-18-22(2)25(23(3)19-21)26-16-17-27(20-26)24-14-12-10-8-6-4-5-7-9-11-13-15-24/h16-20,24H,4-15H2,1-3H3/q+1
InChIKeyPXALMWSETYSTDE-UHFFFAOYSA-N
MW384.57 g/mol
LogP8.11
Rot. Bonds2

About 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium

3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium (PubChem CID 139542257) has the molecular formula C25H39NP+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium.

Molecular Properties

Compound Name3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium
PubChem CID139542257
Molecular FormulaC25H39NP+
Molecular Weight384.57 g/mol
Exact Mass384.28
IUPAC Name3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium
SMILESCc1cc(C)c(-[n+]2ccp(C3CCCCCCCCCCCC3)c2)c(C)c1
InChIInChI=1S/C25H39NP/c1-21-18-22(2)25(23(3)19-21)26-16-17-27(20-26)24-14-12-10-8-6-4-5-7-9-11-13-15-24/h16-20,24H,4-15H2,1-3H3/q+1
InChIKeyPXALMWSETYSTDE-UHFFFAOYSA-N
XLogP8.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium?
The IUPAC name of 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium (CID 139542257) is 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium.
What is the SMILES notation for 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium?
The canonical SMILES for 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium is Cc1cc(C)c(-[n+]2ccp(C3CCCCCCCCCCCC3)c2)c(C)c1.
What is the InChIKey of 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium?
The InChIKey is PXALMWSETYSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NP/c1-21-18-22(2)25(23(3)19-21)26-16-17-27(20-26)24-14-12-10-8-6-4-5-7-9-11-13-15-24/h16-20,24H,4-15H2,1-3H3/q+1.
What are the key properties of 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium?
3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium has a molecular weight of 384.57 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium is sourced from PubChem (CID 139542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).