1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine

C23H38N2O4 — CID 174695142

IUPAC1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
SMILESC1CCNC1.CCCCCCN1CCCC1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C10H21N.C9H8O4.C4H9N/c1-2-3-4-5-8-11-9-6-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1/h2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,1-4H2
InChIKeyMZAIAVIQPHKUEO-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.42
Rot. Bonds7

About 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine

1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine (PubChem CID 174695142) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine.

Molecular Properties

Compound Name1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
PubChem CID174695142
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
SMILESC1CCNC1.CCCCCCN1CCCC1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C10H21N.C9H8O4.C4H9N/c1-2-3-4-5-8-11-9-6-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1/h2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,1-4H2
InChIKeyMZAIAVIQPHKUEO-UHFFFAOYSA-N
XLogP4.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
1-pentylpiperidine;pyrrolidine
CID 69027489
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-pentylpiperazine;toluene
CID 68982278
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
acetic acid;1-nonylpiperidine
CID 175874764
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
decane;phthalic acid
CID 158763790
1-tricosylpiperazine
CID 130183651

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine?
The IUPAC name of 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine (CID 174695142) is 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine.
What is the SMILES notation for 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine?
The canonical SMILES for 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine is C1CCNC1.CCCCCCN1CCCC1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine?
The InChIKey is MZAIAVIQPHKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H8O4.C4H9N/c1-2-3-4-5-8-11-9-6-7-10-11;1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1/h2-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);5H,1-4H2.
What are the key properties of 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine?
1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine has a molecular weight of 406.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine is sourced from PubChem (CID 174695142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).