(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride

C12H32Cl4N4O3 — CID 169490742

IUPAC(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OC[C@H](O)[C@H](CO)N1CCNCCNCCNCC1
InChIInChI=1S/C12H28N4O3.4ClH/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16;;;;/h11-15,17-19H,1-10H2;4*1H/t11-,12-;;;;/m0..../s1
InChIKeyFYFSGGAVTBSKBV-RDKDOERDSA-N
MW422.23 g/mol
LogP-1.53
Rot. Bonds4

About (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride

(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride (PubChem CID 169490742) has the molecular formula C12H32Cl4N4O3 and a molecular weight of 422.23 g/mol. Its IUPAC name is (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
PubChem CID169490742
Molecular FormulaC12H32Cl4N4O3
Molecular Weight422.23 g/mol
Exact Mass420.12
IUPAC Name(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OC[C@H](O)[C@H](CO)N1CCNCCNCCNCC1
InChIInChI=1S/C12H28N4O3.4ClH/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16;;;;/h11-15,17-19H,1-10H2;4*1H/t11-,12-;;;;/m0..../s1
InChIKeyFYFSGGAVTBSKBV-RDKDOERDSA-N
XLogP-1.53
TPSA100.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.23
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
CID 175675084
7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
CID 171935508
3-methyl-2-piperazin-1-ylbutan-1-ol
CID 61317705
3-piperazin-1-ylbutane-1,2-diol
CID 163627415
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
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
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
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
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
CID 172786607
CID 172786607
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride?
The IUPAC name of (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride (CID 169490742) is (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride.
What is the SMILES notation for (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride?
The canonical SMILES for (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride is Cl.Cl.Cl.Cl.OC[C@H](O)[C@H](CO)N1CCNCCNCCNCC1.
What is the InChIKey of (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride?
The InChIKey is FYFSGGAVTBSKBV-RDKDOERDSA-N. The full InChI is InChI=1S/C12H28N4O3.4ClH/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16;;;;/h11-15,17-19H,1-10H2;4*1H/t11-,12-;;;;/m0..../s1.
What are the key properties of (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride?
(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride has a molecular weight of 422.23 g/mol, XLogP of -1.53, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride is sourced from PubChem (CID 169490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).