(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide

C42H49BrN2O4 — CID 158774901

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1cc[n+](CCCCc2c3occc3cc3ccc(=O)oc23)cc1.[Br-]
InChIInChI=1S/C42H48N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39(45)43-37-27-31-44(32-28-37)30-22-21-23-38-41-36(29-33-47-41)34-35-25-26-40(46)48-42(35)38;/h3-4,6-7,9-10,12-13,15-16,18-19,25-29,31-34H,2,5,8,11,14,17,20-24,30H2,1H3;1H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;
InChIKeyNJTFVMYQAQRTFJ-FPYKSTABSA-N
MW725.77 g/mol
LogP7.27
Rot. Bonds20

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide (PubChem CID 158774901) has the molecular formula C42H49BrN2O4 and a molecular weight of 725.77 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide
PubChem CID158774901
Molecular FormulaC42H49BrN2O4
Molecular Weight725.77 g/mol
Exact Mass724.29
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1cc[n+](CCCCc2c3occc3cc3ccc(=O)oc23)cc1.[Br-]
InChIInChI=1S/C42H48N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39(45)43-37-27-31-44(32-28-37)30-22-21-23-38-41-36(29-33-47-41)34-35-25-26-40(46)48-42(35)38;/h3-4,6-7,9-10,12-13,15-16,18-19,25-29,31-34H,2,5,8,11,14,17,20-24,30H2,1H3;1H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;
InChIKeyNJTFVMYQAQRTFJ-FPYKSTABSA-N
XLogP7.27
TPSA76.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide (CID 158774901) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1cc[n+](CCCCc2c3occc3cc3ccc(=O)oc23)cc1.[Br-].
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide?
The InChIKey is NJTFVMYQAQRTFJ-FPYKSTABSA-N. The full InChI is InChI=1S/C42H48N2O4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39(45)43-37-27-31-44(32-28-37)30-22-21-23-38-41-36(29-33-47-41)34-35-25-26-40(46)48-42(35)38;/h3-4,6-7,9-10,12-13,15-16,18-19,25-29,31-34H,2,5,8,11,14,17,20-24,30H2,1H3;1H/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide has a molecular weight of 725.77 g/mol, XLogP of 7.27, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[1-[4-(7-oxofuro[3,2-g]chromen-9-yl)butyl]pyridin-1-ium-4-yl]docosa-4,7,10,13,16,19-hexaenamide bromide is sourced from PubChem (CID 158774901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).