5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride

C31H31ClN2O2P+ — CID 171356232

IUPAC5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1ccn2CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O2P.ClH/c34-33(35)31-21-13-20-30-29(31)22-24-32(30)23-11-4-12-25-36(26-14-5-1-6-15-26,27-16-7-2-8-17-27)28-18-9-3-10-19-28;/h1-3,5-10,13-22,24H,4,11-12,23,25H2;1H/q+1;
InChIKeySPSBKBUEPHQJEC-UHFFFAOYSA-N
MW530.03 g/mol
LogP7.14
Rot. Bonds10

About 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride

5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride (PubChem CID 171356232) has the molecular formula C31H31ClN2O2P+ and a molecular weight of 530.03 g/mol. Its IUPAC name is 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride.

Molecular Properties

Compound Name5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride
PubChem CID171356232
Molecular FormulaC31H31ClN2O2P+
Molecular Weight530.03 g/mol
Exact Mass529.18
IUPAC Name5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1ccn2CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O2P.ClH/c34-33(35)31-21-13-20-30-29(31)22-24-32(30)23-11-4-12-25-36(26-14-5-1-6-15-26,27-16-7-2-8-17-27)28-18-9-3-10-19-28;/h1-3,5-10,13-22,24H,4,11-12,23,25H2;1H/q+1;
InChIKeySPSBKBUEPHQJEC-UHFFFAOYSA-N
XLogP7.14
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride?
The IUPAC name of 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride (CID 171356232) is 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride.
What is the SMILES notation for 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride?
The canonical SMILES for 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride is Cl.O=[N+]([O-])c1cccc2c1ccn2CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride?
The InChIKey is SPSBKBUEPHQJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2P.ClH/c34-33(35)31-21-13-20-30-29(31)22-24-32(30)23-11-4-12-25-36(26-14-5-1-6-15-26,27-16-7-2-8-17-27)28-18-9-3-10-19-28;/h1-3,5-10,13-22,24H,4,11-12,23,25H2;1H/q+1;.
What are the key properties of 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride?
5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride has a molecular weight of 530.03 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitroindol-1-yl)pentyl-triphenylphosphanium;hydrochloride is sourced from PubChem (CID 171356232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).