2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid

C20H38N4O8 — CID 156838378

IUPAC2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
SMILESCCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CCOCCN(CC(=O)O)CC1
InChIInChI=1S/C20H38N4O8/c1-2-21-3-4-22(15-18(25)26)8-13-32-14-10-24(17-20(29)30)6-5-23(16-19(27)28)9-12-31-11-7-21/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyFMTWUOCBQRFMPV-UHFFFAOYSA-N
MW462.54 g/mol
LogP-1.49
Rot. Bonds7

About 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid

2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid (PubChem CID 156838378) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid.

Molecular Properties

Compound Name2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
PubChem CID156838378
Molecular FormulaC20H38N4O8
Molecular Weight462.54 g/mol
Exact Mass462.27
IUPAC Name2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
SMILESCCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CCOCCN(CC(=O)O)CC1
InChIInChI=1S/C20H38N4O8/c1-2-21-3-4-22(15-18(25)26)8-13-32-14-10-24(17-20(29)30)6-5-23(16-19(27)28)9-12-31-11-7-21/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyFMTWUOCBQRFMPV-UHFFFAOYSA-N
XLogP-1.49
TPSA143.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid with MolForge

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Related Compounds

2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
CID 164874664
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
astatane;4-ethylmorpholine
CID 174883073
4-ethylmorpholine;hydron
CID 174383624
4-ethylmorpholine;formic acid
CID 158286088
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
N,N-dimethylacetamide;ethane;4-ethylmorpholine
CID 164557325
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066

Frequently Asked Questions

What is the IUPAC name of 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?
The IUPAC name of 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid (CID 156838378) is 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid.
What is the SMILES notation for 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?
The canonical SMILES for 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid is CCN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CCOCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?
The InChIKey is FMTWUOCBQRFMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O8/c1-2-21-3-4-22(15-18(25)26)8-13-32-14-10-24(17-20(29)30)6-5-23(16-19(27)28)9-12-31-11-7-21/h2-17H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid has a molecular weight of 462.54 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid is sourced from PubChem (CID 156838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).