2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate

C31H45N3O14P-5 — CID 58883745

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/p-5
InChIKeyLCACDULMBCVZEK-UHFFFAOYSA-I
MW714.68 g/mol
LogP-5.56
Rot. Bonds31

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate (PubChem CID 58883745) has the molecular formula C31H45N3O14P-5 and a molecular weight of 714.68 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
PubChem CID58883745
Molecular FormulaC31H45N3O14P-5
Molecular Weight714.68 g/mol
Exact Mass714.27
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/p-5
InChIKeyLCACDULMBCVZEK-UHFFFAOYSA-I
XLogP-5.56
TPSA272.12 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.68
LogP ≤ 5-5.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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

[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
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-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
CID 158277028
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-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
CID 158093032
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
CID 91468399
2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)
CID 158693454
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-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 147767823
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 158214896
2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 21015757
disodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+)
CID 71317022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate (CID 58883745) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate.
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate?
The InChIKey is LCACDULMBCVZEK-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/p-5.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate has a molecular weight of 714.68 g/mol, XLogP of -5.56, 31 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate is sourced from PubChem (CID 58883745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).