CID 51001694

C33H43BrN2O2P — CID 51001694

IUPAC—
SMILESCC1(C)CC(CNC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O].[Br-]
InChIInChI=1S/C33H42N2O2P.BrH/c1-32(2)24-27(25-33(3,4)35(32)37)26-34-31(36)22-14-15-23-38(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30;/h5-13,16-21,27H,14-15,22-26H2,1-4H3;1H
InChIKeyUOFRSKGTJUYLTE-UHFFFAOYSA-N
MW610.60 g/mol
LogP2.89
Rot. Bonds10

About CID 51001694

CID 51001694 (PubChem CID 51001694) has the molecular formula C33H43BrN2O2P and a molecular weight of 610.60 g/mol.

Molecular Properties

Compound NameCID 51001694
PubChem CID51001694
Molecular FormulaC33H43BrN2O2P
Molecular Weight610.60 g/mol
Exact Mass609.22
IUPAC Name—
SMILESCC1(C)CC(CNC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O].[Br-]
InChIInChI=1S/C33H42N2O2P.BrH/c1-32(2)24-27(25-33(3,4)35(32)37)26-34-31(36)22-14-15-23-38(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30;/h5-13,16-21,27H,14-15,22-26H2,1-4H3;1H
InChIKeyUOFRSKGTJUYLTE-UHFFFAOYSA-N
XLogP2.89
TPSA52.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(5-benzamido-5-oxopentyl)-triphenylphosphanium
CID 19608851
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
5-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypentyl-triphenylphosphanium bromide
CID 132989553
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
3-[[2-(methylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium
CID 89463085
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185

Frequently Asked Questions

What is the IUPAC name of CID 51001694?
The IUPAC name of CID 51001694 (CID 51001694) is not available.
What is the SMILES notation for CID 51001694?
The canonical SMILES for CID 51001694 is CC1(C)CC(CNC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1[O].[Br-].
What is the InChIKey of CID 51001694?
The InChIKey is UOFRSKGTJUYLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2P.BrH/c1-32(2)24-27(25-33(3,4)35(32)37)26-34-31(36)22-14-15-23-38(28-16-8-5-9-17-28,29-18-10-6-11-19-29)30-20-12-7-13-21-30;/h5-13,16-21,27H,14-15,22-26H2,1-4H3;1H.
What are the key properties of CID 51001694?
CID 51001694 has a molecular weight of 610.60 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 51001694 is sourced from PubChem (CID 51001694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).