2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate

C18H36GdN4O10 — CID 140862392

IUPAC2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate
SMILESO.O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)[C@@H](O)CO)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C18H34N4O9.Gd.H2O/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);;1H2/t14?,15-;;/m0../s1
InChIKeyIBEUYXZRRFGTQR-VGYAGVDUSA-N
MW625.75 g/mol
LogP-4.65
Rot. Bonds10

About 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate

2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate (PubChem CID 140862392) has the molecular formula C18H36GdN4O10 and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate
PubChem CID140862392
Molecular FormulaC18H36GdN4O10
Molecular Weight625.75 g/mol
Exact Mass626.17
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate
SMILESO.O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)[C@@H](O)CO)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C18H34N4O9.Gd.H2O/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);;1H2/t14?,15-;;/m0../s1
InChIKeyIBEUYXZRRFGTQR-VGYAGVDUSA-N
XLogP-4.65
TPSA217.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 5-4.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate (CID 140862392) is 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate is O.O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)[C@@H](O)CO)CCN(CC(=O)O)CC1.[Gd].
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate?
The InChIKey is IBEUYXZRRFGTQR-VGYAGVDUSA-N. The full InChI is InChI=1S/C18H34N4O9.Gd.H2O/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);;1H2/t14?,15-;;/m0../s1.
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate?
2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate has a molecular weight of 625.75 g/mol, XLogP of -4.65, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium;hydrate is sourced from PubChem (CID 140862392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).