2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid

C16H30N2O8 — CID 658431

IUPAC2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid
SMILESO=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1
InChIInChI=1S/C16H30N2O8/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17/h1-14H2,(H,19,20)(H,21,22)
InChIKeyNCKZZTXKSYMGTD-UHFFFAOYSA-N
MW378.42 g/mol
LogP-1.16
Rot. Bonds4

About 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid

2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid (PubChem CID 658431) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid.

Molecular Properties

Compound Name2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid
PubChem CID658431
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Name2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid
SMILESO=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1
InChIInChI=1S/C16H30N2O8/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17/h1-14H2,(H,19,20)(H,21,22)
InChIKeyNCKZZTXKSYMGTD-UHFFFAOYSA-N
XLogP-1.16
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid?
The IUPAC name of 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid (CID 658431) is 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid.
What is the SMILES notation for 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid?
The canonical SMILES for 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid is O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1.
What is the InChIKey of 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid?
The InChIKey is NCKZZTXKSYMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O8/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17/h1-14H2,(H,19,20)(H,21,22).
What are the key properties of 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid?
2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid has a molecular weight of 378.42 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid is sourced from PubChem (CID 658431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).