7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

C13H28N4O4 — CID 171935508

IUPAC7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN([C@@H](CO)[C@@H](O)CO)CCNCC1
InChIInChI=1S/C13H28N4O4/c18-9-12(13(21)10-19)17-7-3-14-1-5-16(11-20)6-2-15-4-8-17/h11-15,18-19,21H,1-10H2/t12-,13-/m0/s1
InChIKeySJRGNCCIMUFOLM-STQMWFEESA-N
MW304.39 g/mol
LogP-3.35
Rot. Bonds5

About 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (PubChem CID 171935508) has the molecular formula C13H28N4O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.

Molecular Properties

Compound Name7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
PubChem CID171935508
Molecular FormulaC13H28N4O4
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC Name7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN([C@@H](CO)[C@@H](O)CO)CCNCC1
InChIInChI=1S/C13H28N4O4/c18-9-12(13(21)10-19)17-7-3-14-1-5-16(11-20)6-2-15-4-8-17/h11-15,18-19,21H,1-10H2/t12-,13-/m0/s1
InChIKeySJRGNCCIMUFOLM-STQMWFEESA-N
XLogP-3.35
TPSA108.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 5-3.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
CID 169490742
1,4,7,10-tetrazacyclododecane-1,7-dicarbaldehyde
CID 88945771
3-methyl-2-piperazin-1-ylbutan-1-ol
CID 61317705
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-[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
3-piperazin-1-ylbutane-1,2-diol
CID 163627415
1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
CID 59865490
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The IUPAC name of 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (CID 171935508) is 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.
What is the SMILES notation for 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The canonical SMILES for 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is O=CN1CCNCCN([C@@H](CO)[C@@H](O)CO)CCNCC1.
What is the InChIKey of 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The InChIKey is SJRGNCCIMUFOLM-STQMWFEESA-N. The full InChI is InChI=1S/C13H28N4O4/c18-9-12(13(21)10-19)17-7-3-14-1-5-16(11-20)6-2-15-4-8-17/h11-15,18-19,21H,1-10H2/t12-,13-/m0/s1.
What are the key properties of 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of -3.35, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is sourced from PubChem (CID 171935508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).