bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H34N4O9 — CID 157203451

IUPACbis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(C)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.O=C=O.O=C=O
InChIInChI=1S/C16H34N4O5.2CO2/c1-17-3-4-18(2)6-9-20(14(12-21)15(23)13-22)10-8-19(7-5-17)11-16(24)25;2*2-1-3/h14-15,21-23H,3-13H2,1-2H3,(H,24,25);;
InChIKeyARBMDNYQEZLUJK-UHFFFAOYSA-N
MW450.49 g/mol
LogP-3.90
Rot. Bonds6

About bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157203451) has the molecular formula C18H34N4O9 and a molecular weight of 450.49 g/mol. Its IUPAC name is bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Namebis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID157203451
Molecular FormulaC18H34N4O9
Molecular Weight450.49 g/mol
Exact Mass450.23
IUPAC Namebis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(C)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.O=C=O.O=C=O
InChIInChI=1S/C16H34N4O5.2CO2/c1-17-3-4-18(2)6-9-20(14(12-21)15(23)13-22)10-8-19(7-5-17)11-16(24)25;2*2-1-3/h14-15,21-23H,3-13H2,1-2H3,(H,24,25);;
InChIKeyARBMDNYQEZLUJK-UHFFFAOYSA-N
XLogP-3.90
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 5-3.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
CID 172786607
CID 172786607
calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 157187834
2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 147202874
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167713259
2-[4-(1,3-dihydroxypentan-2-yl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
CID 157228326
10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116952
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116953
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157203451) is bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN1CCN(C)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ARBMDNYQEZLUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O5.2CO2/c1-17-3-4-18(2)6-9-20(14(12-21)15(23)13-22)10-8-19(7-5-17)11-16(24)25;2*2-1-3/h14-15,21-23H,3-13H2,1-2H3,(H,24,25);;.
What are the key properties of bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 450.49 g/mol, XLogP of -3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157203451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).