2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane

C20H41N3O5 — CID 177180510

IUPAC2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
SMILESCC.CC.CC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CCC1
InChIInChI=1S/C16H29N3O5.2C2H6/c1-14(20)11-17-5-2-7-18(12-15(21)22)9-4-10-19(8-3-6-17)13-16(23)24;2*1-2/h2-13H2,1H3,(H,21,22)(H,23,24);2*1-2H3
InChIKeySQTHFHKPGDJMCW-UHFFFAOYSA-N
MW403.56 g/mol
LogP1.89
Rot. Bonds6

About 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane

2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane (PubChem CID 177180510) has the molecular formula C20H41N3O5 and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
PubChem CID177180510
Molecular FormulaC20H41N3O5
Molecular Weight403.56 g/mol
Exact Mass403.30
IUPAC Name2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
SMILESCC.CC.CC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CCC1
InChIInChI=1S/C16H29N3O5.2C2H6/c1-14(20)11-17-5-2-7-18(12-15(21)22)9-4-10-19(8-3-6-17)13-16(23)24;2*1-2/h2-13H2,1H3,(H,21,22)(H,23,24);2*1-2H3
InChIKeySQTHFHKPGDJMCW-UHFFFAOYSA-N
XLogP1.89
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
ethane;1-piperidin-1-ylpropan-2-one
CID 90726504
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
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-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
CID 160654190
2-methylprop-2-enoic acid;2-piperidin-1-ylacetic acid
CID 174941495
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane?
The IUPAC name of 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane (CID 177180510) is 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane.
What is the SMILES notation for 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane?
The canonical SMILES for 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane is CC.CC.CC(=O)CN1CCCN(CC(=O)O)CCCN(CC(=O)O)CCC1.
What is the InChIKey of 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane?
The InChIKey is SQTHFHKPGDJMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5.2C2H6/c1-14(20)11-17-5-2-7-18(12-15(21)22)9-4-10-19(8-3-6-17)13-16(23)24;2*1-2/h2-13H2,1H3,(H,21,22)(H,23,24);2*1-2H3.
What are the key properties of 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane?
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane has a molecular weight of 403.56 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane is sourced from PubChem (CID 177180510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).