2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde

C17H32N4O7 — CID 54299718

IUPAC2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde
SMILESC=O.CC(=O)CN1CCN(CC(=O)O)CCN(CO)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O6.CH2O/c1-14(22)10-17-2-4-18(11-15(23)24)6-8-20(13-21)9-7-19(5-3-17)12-16(25)26;1-2/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2
InChIKeySDINKGRGMODEJQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP-2.27
Rot. Bonds7

About 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde

2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde (PubChem CID 54299718) has the molecular formula C17H32N4O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde
PubChem CID54299718
Molecular FormulaC17H32N4O7
Molecular Weight404.46 g/mol
Exact Mass404.23
IUPAC Name2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde
SMILESC=O.CC(=O)CN1CCN(CC(=O)O)CCN(CO)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O6.CH2O/c1-14(22)10-17-2-4-18(11-15(23)24)6-8-20(13-21)9-7-19(5-3-17)12-16(25)26;1-2/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2
InChIKeySDINKGRGMODEJQ-UHFFFAOYSA-N
XLogP-2.27
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde?
The IUPAC name of 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde (CID 54299718) is 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde is C=O.CC(=O)CN1CCN(CC(=O)O)CCN(CO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde?
The InChIKey is SDINKGRGMODEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6.CH2O/c1-14(22)10-17-2-4-18(11-15(23)24)6-8-20(13-21)9-7-19(5-3-17)12-16(25)26;1-2/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2.
What are the key properties of 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde?
2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde has a molecular weight of 404.46 g/mol, XLogP of -2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde is sourced from PubChem (CID 54299718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).