4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate

C29H40N2O3S — CID 6439667

IUPAC4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C29H40N2O3S/c1-3-5-22-31(23-6-4-2)29-17-15-27(16-18-29)13-9-7-8-10-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-10,13-20,24-25H,3-6,11-12,21-23,26H2,1-2H3
InChIKeyVJFBYTPFDXZYDN-UHFFFAOYSA-N
MW496.72 g/mol
LogP5.99
Rot. Bonds16

About 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 6439667) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID6439667
Molecular FormulaC29H40N2O3S
Molecular Weight496.72 g/mol
Exact Mass496.28
IUPAC Name4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C29H40N2O3S/c1-3-5-22-31(23-6-4-2)29-17-15-27(16-18-29)13-9-7-8-10-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-10,13-20,24-25H,3-6,11-12,21-23,26H2,1-2H3
InChIKeyVJFBYTPFDXZYDN-UHFFFAOYSA-N
XLogP5.99
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 6439667) is 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate is CCCCN(CCCC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is VJFBYTPFDXZYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-3-5-22-31(23-6-4-2)29-17-15-27(16-18-29)13-9-7-8-10-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-10,13-20,24-25H,3-6,11-12,21-23,26H2,1-2H3.
What are the key properties of 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 496.72 g/mol, XLogP of 5.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 6439667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).