4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid

C17H30N4O8 — CID 23209455

IUPAC4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
SMILESCC1CN(C(=O)O)CCNCCN(C(=O)O)CCN1C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C17H30N4O8/c1-12-11-20(17(28)29)8-6-18-5-7-19(16(26)27)9-10-21(12)13(15(24)25)3-2-4-14(22)23/h12-13,18H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHRIOTSWRZPJOLA-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.05
Rot. Bonds6

About 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid

4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid (PubChem CID 23209455) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid.

Molecular Properties

Compound Name4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
PubChem CID23209455
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
SMILESCC1CN(C(=O)O)CCNCCN(C(=O)O)CCN1C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C17H30N4O8/c1-12-11-20(17(28)29)8-6-18-5-7-19(16(26)27)9-10-21(12)13(15(24)25)3-2-4-14(22)23/h12-13,18H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyHRIOTSWRZPJOLA-UHFFFAOYSA-N
XLogP-0.05
TPSA170.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The IUPAC name of 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid (CID 23209455) is 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid.
What is the SMILES notation for 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The canonical SMILES for 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid is CC1CN(C(=O)O)CCNCCN(C(=O)O)CCN1C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
The InChIKey is HRIOTSWRZPJOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8/c1-12-11-20(17(28)29)8-6-18-5-7-19(16(26)27)9-10-21(12)13(15(24)25)3-2-4-14(22)23/h12-13,18H,2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid?
4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid has a molecular weight of 418.45 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid is sourced from PubChem (CID 23209455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).