sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one

C19H25N4NaO9S — CID 159748786

IUPACsodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C12H21N3O6.C7H5NO3S.Na/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);1-4H,(H,8,9);/q;;+1/p-1
InChIKeyHHUNMJBOQXSDPZ-UHFFFAOYSA-M
MW508.49 g/mol
LogP-3.93
Rot. Bonds6

About sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one

sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one (PubChem CID 159748786) has the molecular formula C19H25N4NaO9S and a molecular weight of 508.49 g/mol. Its IUPAC name is sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one.

Molecular Properties

Compound Namesodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one
PubChem CID159748786
Molecular FormulaC19H25N4NaO9S
Molecular Weight508.49 g/mol
Exact Mass508.12
IUPAC Namesodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C12H21N3O6.C7H5NO3S.Na/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);1-4H,(H,8,9);/q;;+1/p-1
InChIKeyHHUNMJBOQXSDPZ-UHFFFAOYSA-M
XLogP-3.93
TPSA186.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 5-3.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The IUPAC name of sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one (CID 159748786) is sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one.
What is the SMILES notation for sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The canonical SMILES for sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The InChIKey is HHUNMJBOQXSDPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N3O6.C7H5NO3S.Na/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-9H2,(H,16,17)(H,18,19)(H,20,21);1-4H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one has a molecular weight of 508.49 g/mol, XLogP of -3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one is sourced from PubChem (CID 159748786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).