N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide

C47H71N6O6S2+ — CID 163572710

About N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide

N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide (PubChem CID 163572710) has the molecular formula C47H71N6O6S2+ and a molecular weight of 880.25 g/mol. Its IUPAC name is N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide
• PubChem CID: 163572710
• Molecular Formula: C47H71N6O6S2+
• Molecular Weight: 880.25 g/mol
• Exact Mass: 879.49
• IUPAC Name: N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide
• SMILES: CC=C(C=CNCCCC(O)NCCSSCCNC(=O)CCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1)C=CC12C=CC(N(CCO)CCO)CC1C2
• InChI: InChI=1S/C47H70N6O6S2/c1-2-39(13-18-47-19-14-44(37-42(47)38-47)53(29-33-56)30-34-57)15-21-48-20-3-5-45(58)49-22-35-60-61-36-23-50-46(59)6-4-24-51-25-16-41(17-26-51)8-7-40-9-11-43(12-10-40)52(27-31-54)28-32-55/h2,7-19,21,25-26,42,44-45,48-49,54-58H,3-6,20,22-24,27-38H2,1H3/p+1
• InChIKey: GATPIIPPGFSKGS-UHFFFAOYSA-O
• XLogP: 4.13
• TPSA: 164.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.25
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide?

The IUPAC name of N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide (CID 163572710) is N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide.

What is the SMILES notation for N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide?

The canonical SMILES for N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide is CC=C(C=CNCCCC(O)NCCSSCCNC(=O)CCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1)C=CC12C=CC(N(CCO)CCO)CC1C2.

What is the InChIKey of N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide?

The InChIKey is GATPIIPPGFSKGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H70N6O6S2/c1-2-39(13-18-47-19-14-44(37-42(47)38-47)53(29-33-56)30-34-57)15-21-48-20-3-5-45(58)49-22-35-60-61-36-23-50-46(59)6-4-24-51-25-16-41(17-26-51)8-7-40-9-11-43(12-10-40)52(27-31-54)28-32-55/h2,7-19,21,25-26,42,44-45,48-49,54-58H,3-6,20,22-24,27-38H2,1H3/p+1.

What are the key properties of N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide?

N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide has a molecular weight of 880.25 g/mol, XLogP of 4.13, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[3-[2-[4-[bis(2-hydroxyethyl)amino]-1-bicyclo[4.1.0]hept-2-enyl]ethenyl]penta-1,3-dienylamino]-1-hydroxybutyl]amino]ethyldisulfanyl]ethyl]-4-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanamide is sourced from PubChem (CID 163572710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).