2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid

C45H57N6O6S2+ — CID 129060403

About 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid

2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid (PubChem CID 129060403) has the molecular formula C45H57N6O6S2+ and a molecular weight of 842.12 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid
• PubChem CID: 129060403
• Molecular Formula: C45H57N6O6S2+
• Molecular Weight: 842.12 g/mol
• Exact Mass: 841.38
• IUPAC Name: 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid
• SMILES: C=C/C=C(\C=C/NCCCC(=O)NCCSSCCNC(=O)CCC[n+]1ccc(/C=C/c2ccc(N(C)CC(=O)O)cc2)cc1)/C=C/c1ccc(N(C)CC(=O)O)cc1
• InChI: InChI=1S/C45H56N6O6S2/c1-4-7-36(10-11-37-14-18-40(19-15-37)49(2)34-44(54)55)22-26-46-25-5-8-42(52)47-27-32-58-59-33-28-48-43(53)9-6-29-51-30-23-39(24-31-51)13-12-38-16-20-41(21-17-38)50(3)35-45(56)57/h4,7,10-24,26,30-31,46H,1,5-6,8-9,25,27-29,32-35H2,2-3H3,(H3-,47,48,52,53,54,55,56,57)/p+1/b11-10+,26-22-,36-7-
• InChIKey: JKVOCOWFXFHIDC-OKPPEWCLSA-O
• XLogP: 6.29
• TPSA: 155.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.12
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid?

The IUPAC name of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid (CID 129060403) is 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid.

What is the SMILES notation for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid?

The canonical SMILES for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid is C=C/C=C(\C=C/NCCCC(=O)NCCSSCCNC(=O)CCC[n+]1ccc(/C=C/c2ccc(N(C)CC(=O)O)cc2)cc1)/C=C/c1ccc(N(C)CC(=O)O)cc1.

What is the InChIKey of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid?

The InChIKey is JKVOCOWFXFHIDC-OKPPEWCLSA-O. The full InChI is InChI=1S/C45H56N6O6S2/c1-4-7-36(10-11-37-14-18-40(19-15-37)49(2)34-44(54)55)22-26-46-25-5-8-42(52)47-27-32-58-59-33-28-48-43(53)9-6-29-51-30-23-39(24-31-51)13-12-38-16-20-41(21-17-38)50(3)35-45(56)57/h4,7,10-24,26,30-31,46H,1,5-6,8-9,25,27-29,32-35H2,2-3H3,(H3-,47,48,52,53,54,55,56,57)/p+1/b11-10+,26-22-,36-7-.

What are the key properties of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid?

2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid has a molecular weight of 842.12 g/mol, XLogP of 6.29, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid is sourced from PubChem (CID 129060403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).