5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid

C26H44N4O4 — CID 67640955

IUPAC5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCN1CCNCCNCCN(c2cc(C(=O)O)cc(C(=O)O)c2)CC1
InChIInChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-14-29-15-12-27-10-11-28-13-16-30(18-17-29)24-20-22(25(31)32)19-23(21-24)26(33)34/h19-21,27-28H,2-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyVYBRMHQLBNOWGJ-UHFFFAOYSA-N
MW476.66 g/mol
LogP3.52
Rot. Bonds12

About 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid

5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 67640955) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID67640955
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCN1CCNCCNCCN(c2cc(C(=O)O)cc(C(=O)O)c2)CC1
InChIInChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-14-29-15-12-27-10-11-28-13-16-30(18-17-29)24-20-22(25(31)32)19-23(21-24)26(33)34/h19-21,27-28H,2-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyVYBRMHQLBNOWGJ-UHFFFAOYSA-N
XLogP3.52
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
1-tricosylpiperazine
CID 130183651
ethane;1-octylpiperazine
CID 144711845
diazanium;1-docosylpiperazine;dibromide
CID 157305429
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
1-pentylpiperazine;toluene
CID 68982278
zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate
CID 11071941
N-pentyl-6-piperazin-1-ylhexan-1-amine
CID 54403619
4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
CID 174992045
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-octylaziridine
CID 544653

Frequently Asked Questions

What is the IUPAC name of 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid (CID 67640955) is 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid is CCCCCCCCCCN1CCNCCNCCN(c2cc(C(=O)O)cc(C(=O)O)c2)CC1.
What is the InChIKey of 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is VYBRMHQLBNOWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O4/c1-2-3-4-5-6-7-8-9-14-29-15-12-27-10-11-28-13-16-30(18-17-29)24-20-22(25(31)32)19-23(21-24)26(33)34/h19-21,27-28H,2-18H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 476.66 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67640955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).