[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium

C31H51N3O14P+ — CID 71188942

IUPAC[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
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/h7,9-10,13-14,26,45-46H,1-6,8,11-12,15-24H2,(H4-,35,36,37,38,39,40,41,42,43,44)/p+1
InChIKeyZVIQUESUYIKLAX-UHFFFAOYSA-O
MW720.73 g/mol
LogP1.74
Rot. Bonds31

About [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium

[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium (PubChem CID 71188942) has the molecular formula C31H51N3O14P+ and a molecular weight of 720.73 g/mol. Its IUPAC name is [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium.

Molecular Properties

Compound Name[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
PubChem CID71188942
Molecular FormulaC31H51N3O14P+
Molecular Weight720.73 g/mol
Exact Mass720.31
IUPAC Name[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
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/h7,9-10,13-14,26,45-46H,1-6,8,11-12,15-24H2,(H4-,35,36,37,38,39,40,41,42,43,44)/p+1
InChIKeyZVIQUESUYIKLAX-UHFFFAOYSA-O
XLogP1.74
TPSA255.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.73
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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-[2-(4-phenylphenyl)ethoxy]phosphanium
CID 91468399
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
CID 58883745
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
CID 20761043
2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
CID 158277028
2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
CID 86746667
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
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-(4-phenylbutoxy)acetic acid
CID 24769508
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(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
CID 59921523

Frequently Asked Questions

What is the IUPAC name of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium?
The IUPAC name of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium (CID 71188942) is [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium.
What is the SMILES notation for [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium?
The canonical SMILES for [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium 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-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium?
The InChIKey is ZVIQUESUYIKLAX-UHFFFAOYSA-O. 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/h7,9-10,13-14,26,45-46H,1-6,8,11-12,15-24H2,(H4-,35,36,37,38,39,40,41,42,43,44)/p+1.
What are the key properties of [2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium?
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium has a molecular weight of 720.73 g/mol, XLogP of 1.74, 31 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-(10-phenyldecoxy)phosphanium is sourced from PubChem (CID 71188942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).