calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron

C18H32CaN4O9 — CID 76967066

IUPACcalcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)[O-])CC1.[Ca+2].[H+]
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);/q;+2/p-2/t14-,15-;/m1./s1
InChIKeyGCLKDXFGQNCFQW-CTHHTMFSSA-L
MW488.55 g/mol
LogP-8.10
Rot. Bonds10

About calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron

calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron (PubChem CID 76967066) has the molecular formula C18H32CaN4O9 and a molecular weight of 488.55 g/mol. Its IUPAC name is calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron.

Molecular Properties

Compound Namecalcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron
PubChem CID76967066
Molecular FormulaC18H32CaN4O9
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Namecalcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)[O-])CC1.[Ca+2].[H+]
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);/q;+2/p-2/t14-,15-;/m1./s1
InChIKeyGCLKDXFGQNCFQW-CTHHTMFSSA-L
XLogP-8.10
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 5-8.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron?
The IUPAC name of calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron (CID 76967066) is calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron.
What is the SMILES notation for calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron?
The canonical SMILES for calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron is O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)[O-])CC1.[Ca+2].[H+].
What is the InChIKey of calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron?
The InChIKey is GCLKDXFGQNCFQW-CTHHTMFSSA-L. 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);/q;+2/p-2/t14-,15-;/m1./s1.
What are the key properties of calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron?
calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron has a molecular weight of 488.55 g/mol, XLogP of -8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron is sourced from PubChem (CID 76967066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).