potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol

C14H25KN4O7 — CID 177001575

IUPACpotassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol
SMILESCO.O=[C-]CN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1.[K+]
InChIInChI=1S/C13H21N4O6.CH4O.K/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19;1-2;/h5H,1-4,7-11H2,(H,20,21)(H,22,23);2H,1H3;/q-1;;+1
InChIKeyIOZUMEXJNNMOPS-UHFFFAOYSA-N
MW400.47 g/mol
LogP-5.83
Rot. Bonds8

About potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol

potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol (PubChem CID 177001575) has the molecular formula C14H25KN4O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol.

Molecular Properties

Compound Namepotassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol
PubChem CID177001575
Molecular FormulaC14H25KN4O7
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Namepotassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol
SMILESCO.O=[C-]CN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1.[K+]
InChIInChI=1S/C13H21N4O6.CH4O.K/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19;1-2;/h5H,1-4,7-11H2,(H,20,21)(H,22,23);2H,1H3;/q-1;;+1
InChIKeyIOZUMEXJNNMOPS-UHFFFAOYSA-N
XLogP-5.83
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 5-5.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol with MolForge

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Related Compounds

2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-[1,5,7-tris(2-oxoethyl)-1,3,5,7-tetrazonan-3-yl]acetic acid
CID 166876851
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142103620

Frequently Asked Questions

What is the IUPAC name of potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol?
The IUPAC name of potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol (CID 177001575) is potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol.
What is the SMILES notation for potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol?
The canonical SMILES for potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol is CO.O=[C-]CN1CN(CC(=O)O)CCN(CC(=O)O)CN(CC=O)C1.[K+].
What is the InChIKey of potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol?
The InChIKey is IOZUMEXJNNMOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O6.CH4O.K/c18-5-3-16-9-14(7-12(20)21)1-2-15(8-13(22)23)10-17(11-16)4-6-19;1-2;/h5H,1-4,7-11H2,(H,20,21)(H,22,23);2H,1H3;/q-1;;+1.
What are the key properties of potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol?
potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol has a molecular weight of 400.47 g/mol, XLogP of -5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[7-(carboxymethyl)-3-(2-oxoethyl)-5-(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid;methanol is sourced from PubChem (CID 177001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).