[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium

C29H39N3O14P+ — CID 91468399

IUPAC[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
SMILESO=C(O)CN(CCN(CC(=O)O)CC(CO[P+](O)(O)OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C29H38N3O14P/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-9,24,43-44H,10-20H2,(H4-,33,34,35,36,37,38,39,40,41,42)/p+1
InChIKeyJVKFHTLEBYKHEJ-UHFFFAOYSA-O
MW684.61 g/mol
LogP0.29
Rot. Bonds24

About [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium

[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium (PubChem CID 91468399) has the molecular formula C29H39N3O14P+ and a molecular weight of 684.61 g/mol. Its IUPAC name is [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium.

Molecular Properties

Compound Name[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
PubChem CID91468399
Molecular FormulaC29H39N3O14P+
Molecular Weight684.61 g/mol
Exact Mass684.22
IUPAC Name[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
SMILESO=C(O)CN(CCN(CC(=O)O)CC(CO[P+](O)(O)OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C29H38N3O14P/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-9,24,43-44H,10-20H2,(H4-,33,34,35,36,37,38,39,40,41,42)/p+1
InChIKeyJVKFHTLEBYKHEJ-UHFFFAOYSA-O
XLogP0.29
TPSA255.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.61
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium
CID 161139119
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
CID 158093032
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
CID 20761043
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
CID 58883745
2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 159707489
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
CID 86746667
2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 59098713
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid
CID 58766282
2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027

Frequently Asked Questions

What is the IUPAC name of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium?
The IUPAC name of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium (CID 91468399) is [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium.
What is the SMILES notation for [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium?
The canonical SMILES for [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium is O=C(O)CN(CCN(CC(=O)O)CC(CO[P+](O)(O)OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium?
The InChIKey is JVKFHTLEBYKHEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N3O14P/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-9,24,43-44H,10-20H2,(H4-,33,34,35,36,37,38,39,40,41,42)/p+1.
What are the key properties of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium?
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium has a molecular weight of 684.61 g/mol, XLogP of 0.29, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium is sourced from PubChem (CID 91468399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).