triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium

C36H48N4O6P+ — CID 24864827

IUPACtriphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
SMILESO=C(O)CN1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C36H47N4O6P/c41-34(42)28-38-21-19-37(20-22-39(29-35(43)44)24-26-40(25-23-38)30-36(45)46)18-10-11-27-47(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17H,10-11,18-30H2,(H2-,41,42,43,44,45,46)/p+1
InChIKeyZFWAWHVYPYMDRV-UHFFFAOYSA-O
MW663.78 g/mol
LogP2.24
Rot. Bonds14

About triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium

triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium (PubChem CID 24864827) has the molecular formula C36H48N4O6P+ and a molecular weight of 663.78 g/mol. Its IUPAC name is triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
PubChem CID24864827
Molecular FormulaC36H48N4O6P+
Molecular Weight663.78 g/mol
Exact Mass663.33
IUPAC Nametriphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
SMILESO=C(O)CN1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C36H47N4O6P/c41-34(42)28-38-21-19-37(20-22-39(29-35(43)44)24-26-40(25-23-38)30-36(45)46)18-10-11-27-47(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17H,10-11,18-30H2,(H2-,41,42,43,44,45,46)/p+1
InChIKeyZFWAWHVYPYMDRV-UHFFFAOYSA-O
XLogP2.24
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 122211858
2-[4-[3-(3-hydroxynaphthalen-2-yl)propyl]piperazin-1-yl]acetic acid
CID 142669549
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19438545
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 134069440
2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71491951
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

Frequently Asked Questions

What is the IUPAC name of triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium?
The IUPAC name of triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium (CID 24864827) is triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium.
What is the SMILES notation for triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium?
The canonical SMILES for triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium is O=C(O)CN1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium?
The InChIKey is ZFWAWHVYPYMDRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H47N4O6P/c41-34(42)28-38-21-19-37(20-22-39(29-35(43)44)24-26-40(25-23-38)30-36(45)46)18-10-11-27-47(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17H,10-11,18-30H2,(H2-,41,42,43,44,45,46)/p+1.
What are the key properties of triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium?
triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium has a molecular weight of 663.78 g/mol, XLogP of 2.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium is sourced from PubChem (CID 24864827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).