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

C16H40Cl4N4O6 — CID 175675084

IUPAC(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OCC([C@H](O)CO)N1CCNCCNCCN(C(CO)[C@@H](O)CO)CC1
InChIInChI=1S/C16H36N4O6.4ClH/c21-9-13(15(25)11-23)19-5-3-17-1-2-18-4-6-20(8-7-19)14(10-22)16(26)12-24;;;;/h13-18,21-26H,1-12H2;4*1H/t13?,14?,15-,16+;;;;
InChIKeyUEHJBMQDWLZBLA-QBUZLQICSA-N
MW526.33 g/mol
LogP-3.10
Rot. Bonds8

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

(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride (PubChem CID 175675084) has the molecular formula C16H40Cl4N4O6 and a molecular weight of 526.33 g/mol. Its IUPAC name is (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride.

Molecular Properties

Compound Name(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
PubChem CID175675084
Molecular FormulaC16H40Cl4N4O6
Molecular Weight526.33 g/mol
Exact Mass524.17
IUPAC Name(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OCC([C@H](O)CO)N1CCNCCNCCN(C(CO)[C@@H](O)CO)CC1
InChIInChI=1S/C16H36N4O6.4ClH/c21-9-13(15(25)11-23)19-5-3-17-1-2-18-4-6-20(8-7-19)14(10-22)16(26)12-24;;;;/h13-18,21-26H,1-12H2;4*1H/t13?,14?,15-,16+;;;;
InChIKeyUEHJBMQDWLZBLA-QBUZLQICSA-N
XLogP-3.10
TPSA151.92 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.33
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride with MolForge

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Related Compounds

(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
CID 169490742
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 (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride?
The IUPAC name of (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) is (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride.
What is the SMILES notation for (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride?
The canonical SMILES for (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride is Cl.Cl.Cl.Cl.OCC([C@H](O)CO)N1CCNCCNCCN(C(CO)[C@@H](O)CO)CC1.
What is the InChIKey of (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride?
The InChIKey is UEHJBMQDWLZBLA-QBUZLQICSA-N. The full InChI is InChI=1S/C16H36N4O6.4ClH/c21-9-13(15(25)11-23)19-5-3-17-1-2-18-4-6-20(8-7-19)14(10-22)16(26)12-24;;;;/h13-18,21-26H,1-12H2;4*1H/t13?,14?,15-,16+;;;;.
What are the key properties of (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride?
(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride has a molecular weight of 526.33 g/mol, XLogP of -3.10, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride is sourced from PubChem (CID 175675084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).