(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile

C26H40N2O — CID 46186992

IUPAC(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C26H40N2O/c27-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-21-22-26(24-29)28-25/h3,5,9,11,21-22,24,28H,1-2,4,6-8,10,12-20H2/b5-3-,11-9-
InChIKeyTZMDSTJCAXDOGS-IVCPHRBRSA-N
MW396.62 g/mol
LogP7.86
Rot. Bonds19

About (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile

(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile (PubChem CID 46186992) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile.

Molecular Properties

Compound Name(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
PubChem CID46186992
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C26H40N2O/c27-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-21-22-26(24-29)28-25/h3,5,9,11,21-22,24,28H,1-2,4,6-8,10,12-20H2/b5-3-,11-9-
InChIKeyTZMDSTJCAXDOGS-IVCPHRBRSA-N
XLogP7.86
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile?
The IUPAC name of (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile (CID 46186992) is (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile.
What is the SMILES notation for (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile?
The canonical SMILES for (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile is N#CCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile?
The InChIKey is TZMDSTJCAXDOGS-IVCPHRBRSA-N. The full InChI is InChI=1S/C26H40N2O/c27-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-21-22-26(24-29)28-25/h3,5,9,11,21-22,24,28H,1-2,4,6-8,10,12-20H2/b5-3-,11-9-.
What are the key properties of (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile?
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile has a molecular weight of 396.62 g/mol, XLogP of 7.86, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile is sourced from PubChem (CID 46186992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).