5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde

C25H38N2O2 — CID 14159660

IUPAC5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCc1c(Cc2[nH]c(C=O)c(C)c2CCCCCC)[nH]c(C=O)c1C
InChIInChI=1S/C25H38N2O2/c1-5-7-9-11-13-20-18(3)24(16-28)26-22(20)15-23-21(14-12-10-8-6-2)19(4)25(17-29)27-23/h16-17,26-27H,5-15H2,1-4H3
InChIKeyLOQHONLNIUDIHR-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.42
Rot. Bonds14

About 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde

5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 14159660) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID14159660
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCc1c(Cc2[nH]c(C=O)c(C)c2CCCCCC)[nH]c(C=O)c1C
InChIInChI=1S/C25H38N2O2/c1-5-7-9-11-13-20-18(3)24(16-28)26-22(20)15-23-21(14-12-10-8-6-2)19(4)25(17-29)27-23/h16-17,26-27H,5-15H2,1-4H3
InChIKeyLOQHONLNIUDIHR-UHFFFAOYSA-N
XLogP6.42
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
4,5-diethyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 44718413
5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
CID 57051591
3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
CID 87990731
4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11822645
4-methyl-5-pentyl-1,3-dihydroimidazol-2-one
CID 13478903
1-methoxypropane;3-methyl-4-propyl-1H-pyrrole-2,5-dicarbaldehyde;molecular hydrogen
CID 142993513
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
3-docosyl-1H-pyrrole-2-carbaldehyde
CID 163030493
3-icosyl-1H-pyrrole-2-carbaldehyde
CID 162936507
3,4,5-trihexyl-1H-pyrrol-2-ol
CID 141227855
2-decyl-3-hydroxybenzaldehyde
CID 141168439

Frequently Asked Questions

What is the IUPAC name of 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde (CID 14159660) is 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde is CCCCCCc1c(Cc2[nH]c(C=O)c(C)c2CCCCCC)[nH]c(C=O)c1C.
What is the InChIKey of 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is LOQHONLNIUDIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-5-7-9-11-13-20-18(3)24(16-28)26-22(20)15-23-21(14-12-10-8-6-2)19(4)25(17-29)27-23/h16-17,26-27H,5-15H2,1-4H3.
What are the key properties of 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde?
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 398.59 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 14159660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).