sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride

C15H27N4NaO7 — CID 173163697

IUPACsodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
SMILESO=CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[Na+]
InChIInChI=1S/C15H26N4O7.Na.H/c20-12-19-7-5-17(10-14(23)24)3-1-16(9-13(21)22)2-4-18(6-8-19)11-15(25)26;;/h12H,1-11H2,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1
InChIKeyKLNYMDIEBPDKIM-UHFFFAOYSA-N
MW398.39 g/mol
LogP-5.27
Rot. Bonds7

About sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride

sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride (PubChem CID 173163697) has the molecular formula C15H27N4NaO7 and a molecular weight of 398.39 g/mol. Its IUPAC name is sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
PubChem CID173163697
Molecular FormulaC15H27N4NaO7
Molecular Weight398.39 g/mol
Exact Mass398.18
IUPAC Namesodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
SMILESO=CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[Na+]
InChIInChI=1S/C15H26N4O7.Na.H/c20-12-19-7-5-17(10-14(23)24)3-1-16(9-13(21)22)2-4-18(6-8-19)11-15(25)26;;/h12H,1-11H2,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1
InChIKeyKLNYMDIEBPDKIM-UHFFFAOYSA-N
XLogP-5.27
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 5-5.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid
CID 143071995
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The IUPAC name of sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride (CID 173163697) is sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride.
What is the SMILES notation for sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The canonical SMILES for sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride is O=CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[H-].[Na+].
What is the InChIKey of sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
The InChIKey is KLNYMDIEBPDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7.Na.H/c20-12-19-7-5-17(10-14(23)24)3-1-16(9-13(21)22)2-4-18(6-8-19)11-15(25)26;;/h12H,1-11H2,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1.
What are the key properties of sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride?
sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride has a molecular weight of 398.39 g/mol, XLogP of -5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride is sourced from PubChem (CID 173163697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).