2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid

C16H20N4O8 — CID 141341834

IUPAC2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\1
InChIInChI=1S/C16H20N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-8H,9-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b2-1-,4-3-,6-5-,8-7-
InChIKeyHPEWOTROHLWAJI-JCJVRDIZSA-N
MW396.36 g/mol
LogP-0.57
Rot. Bonds8

About 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid

2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid (PubChem CID 141341834) has the molecular formula C16H20N4O8 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid
PubChem CID141341834
Molecular FormulaC16H20N4O8
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\1
InChIInChI=1S/C16H20N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-8H,9-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b2-1-,4-3-,6-5-,8-7-
InChIKeyHPEWOTROHLWAJI-JCJVRDIZSA-N
XLogP-0.57
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(tetrazol-5-ylidene)-1-pyridinyl]acetic acid
CID 102508547
2-[(5E,8Z,11Z)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododeca-5,8,11-trien-1-yl]acetic acid
CID 134129082
2-(4H-pyrimidin-1-yl)acetic acid
CID 67541125
2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
CID 95916407
2-[4-(benzimidazol-2-ylidene)-1-pyridinyl]acetic acid
CID 126419139
2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
CID 122583241
2-(3-ethyl-2H-imidazol-1-yl)acetic acid
CID 89172390
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-(5-hydroxyimidazol-1-yl)acetic acid
CID 68719528
2-(3-ethenyl-2,3-dihydropyrrol-1-yl)acetic acid;hydrochloride
CID 70019852
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-(5-hydroxy-2-sulfanylidene-1H-imidazol-3-yl)acetic acid
CID 90686416

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid?
The IUPAC name of 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid (CID 141341834) is 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid is O=C(O)CN1/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\N(CC(=O)O)/C=C\1.
What is the InChIKey of 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid?
The InChIKey is HPEWOTROHLWAJI-JCJVRDIZSA-N. The full InChI is InChI=1S/C16H20N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-8H,9-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b2-1-,4-3-,6-5-,8-7-.
What are the key properties of 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid?
2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid has a molecular weight of 396.36 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid is sourced from PubChem (CID 141341834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).