7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid

C26H31BrNO2P — CID 142458591

IUPAC7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid
SMILESO=C(O)NCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c27-31(23-15-7-4-8-16-23,24-17-9-5-10-18-24,25-19-11-6-12-20-25)22-14-3-1-2-13-21-28-26(29)30/h4-12,15-20,28H,1-3,13-14,21-22H2,(H,29,30)
InChIKeyVHPTYRRTHXHFKZ-UHFFFAOYSA-N
MW500.42 g/mol
LogP6.04
Rot. Bonds11

About 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid

7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid (PubChem CID 142458591) has the molecular formula C26H31BrNO2P and a molecular weight of 500.42 g/mol. Its IUPAC name is 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid.

Molecular Properties

Compound Name7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid
PubChem CID142458591
Molecular FormulaC26H31BrNO2P
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid
SMILESO=C(O)NCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BrNO2P/c27-31(23-15-7-4-8-16-23,24-17-9-5-10-18-24,25-19-11-6-12-20-25)22-14-3-1-2-13-21-28-26(29)30/h4-12,15-20,28H,1-3,13-14,21-22H2,(H,29,30)
InChIKeyVHPTYRRTHXHFKZ-UHFFFAOYSA-N
XLogP6.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 56.04
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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Related Compounds

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
N-cyclohexyl-1-diphenylphosphanylformamide
CID 139171272
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
CID 86685026
(6-((Tert-butoxycarbonyl)amino)hexyl)triphenylphosphonium bromide
CID 86685029
2-(Carboxyamino)propan-2-yl-triphenylphosphanium
CID 87278545
N-(1-triphenylphosphaniumylethyl)carbamate
CID 87554013
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
7-(Carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749

Frequently Asked Questions

What is the IUPAC name of 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid?
The IUPAC name of 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid (CID 142458591) is 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid.
What is the SMILES notation for 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid?
The canonical SMILES for 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid is O=C(O)NCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid?
The InChIKey is VHPTYRRTHXHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrNO2P/c27-31(23-15-7-4-8-16-23,24-17-9-5-10-18-24,25-19-11-6-12-20-25)22-14-3-1-2-13-21-28-26(29)30/h4-12,15-20,28H,1-3,13-14,21-22H2,(H,29,30).
What are the key properties of 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid?
7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid has a molecular weight of 500.42 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo(triphenyl)-λ5-phosphanyl]heptylcarbamic acid is sourced from PubChem (CID 142458591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).