1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide

C26H32BrNO2P+ — CID 135362751

IUPAC1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide
SMILESBr.CCCCCCC(NC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NO2P.BrH/c1-2-3-4-14-21-25(27-26(28)29)30(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20,25,27H,2-4,14,21H2,1H3;1H/p+1
InChIKeyACLJTYHPDVWATH-UHFFFAOYSA-O
MW501.43 g/mol
LogP6.12
Rot. Bonds10

About 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide

1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide (PubChem CID 135362751) has the molecular formula C26H32BrNO2P+ and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide
PubChem CID135362751
Molecular FormulaC26H32BrNO2P+
Molecular Weight501.43 g/mol
Exact Mass500.13
IUPAC Name1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide
SMILESBr.CCCCCCC(NC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30NO2P.BrH/c1-2-3-4-14-21-25(27-26(28)29)30(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20,25,27H,2-4,14,21H2,1H3;1H/p+1
InChIKeyACLJTYHPDVWATH-UHFFFAOYSA-O
XLogP6.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide?
The IUPAC name of 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide (CID 135362751) is 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide.
What is the SMILES notation for 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide?
The canonical SMILES for 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide is Br.CCCCCCC(NC(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide?
The InChIKey is ACLJTYHPDVWATH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30NO2P.BrH/c1-2-3-4-14-21-25(27-26(28)29)30(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20,25,27H,2-4,14,21H2,1H3;1H/p+1.
What are the key properties of 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide?
1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide has a molecular weight of 501.43 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxyamino)heptyl-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 135362751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).