pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

C23H28N3Na5O11 — CID 15845458

IUPACpentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H33N3O11.5Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;;/q;5*+1/p-5
InChIKeyAXCMERLTCHVHSO-UHFFFAOYSA-I
MW637.44 g/mol
LogP-22.33
Rot. Bonds20

About pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 15845458) has the molecular formula C23H28N3Na5O11 and a molecular weight of 637.44 g/mol. Its IUPAC name is pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namepentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
PubChem CID15845458
Molecular FormulaC23H28N3Na5O11
Molecular Weight637.44 g/mol
Exact Mass637.12
IUPAC Namepentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H33N3O11.5Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;;/q;5*+1/p-5
InChIKeyAXCMERLTCHVHSO-UHFFFAOYSA-I
XLogP-22.33
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.44
LogP ≤ 5-22.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 53240376
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 163645157
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 67571121
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (CID 15845458) is pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is CCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is AXCMERLTCHVHSO-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H33N3O11.5Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 637.44 g/mol, XLogP of -22.33, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 15845458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).