CID 172786607

C18H34CaN4O9 — CID 172786607

IUPAC—
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca]
InChIInChI=1S/C18H34N4O9.Ca/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);
InChIKeyOZCFKJVMHHUQET-UHFFFAOYSA-N
MW490.57 g/mol
LogP-4.20
Rot. Bonds10

About CID 172786607

CID 172786607 (PubChem CID 172786607) has the molecular formula C18H34CaN4O9 and a molecular weight of 490.57 g/mol.

Molecular Properties

Compound NameCID 172786607
PubChem CID172786607
Molecular FormulaC18H34CaN4O9
Molecular Weight490.57 g/mol
Exact Mass490.20
IUPAC Name—
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca]
InChIInChI=1S/C18H34N4O9.Ca/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);
InChIKeyOZCFKJVMHHUQET-UHFFFAOYSA-N
XLogP-4.20
TPSA185.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 5-4.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Gadobutrol
CID 6102852
Gadobutrol (JAN/USAN/INN)
CID 15814656
2-[4,10-Bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 12041444
Calcobutrol
CID 76967066
2,2',2''-(10-(1,3,4-Trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
CID 189914
Butrol
CID 72058
10-[(1Sr,2rs)-2,3-dihydroxy-1-hydroxy-methylpropyl]-1,4,7,10-tetraazacyclo-dodecane-1,4,7-triacetic acid
CID 129848946
Calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 140514241
C18H31GaN4O9
CID 72057
1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 10-[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-, calcium salt (1:1),rel-
CID 189913
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
Gadobutrol monohydrate
CID 162420745

Frequently Asked Questions

What is the IUPAC name of CID 172786607?
The IUPAC name of CID 172786607 (CID 172786607) is not available.
What is the SMILES notation for CID 172786607?
The canonical SMILES for CID 172786607 is O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca].
What is the InChIKey of CID 172786607?
The InChIKey is OZCFKJVMHHUQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O9.Ca/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);.
What are the key properties of CID 172786607?
CID 172786607 has a molecular weight of 490.57 g/mol, XLogP of -4.20, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172786607 is sourced from PubChem (CID 172786607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).