N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide

C51H53ClN7O3S+ — CID 158332184

IUPACN-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide
SMILESO=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)COc1ccc(/C=C/c2ccc3n2C[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C51H52ClN7O3S/c52-38-17-24-46-47(33-38)55-51(44-10-5-6-11-45(44)54-46)57-30-28-56(29-31-57)27-8-26-53-50(61)13-4-2-1-3-9-42(60)35-62-43-22-15-37(16-23-43)14-18-39-19-20-40-34-41-21-25-48(49-12-7-32-63-49)59(41)36-58(39)40/h5-7,10-12,14-25,32-34H,1-4,8-9,13,26-31,35-36H2,(H-,53,54,55,61)/p+1/b18-14+
InChIKeyGQDMHLQKFQBGIO-NBVRZTHBSA-O
MW879.55 g/mol
LogP10.00
Rot. Bonds17

About N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide

N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide (PubChem CID 158332184) has the molecular formula C51H53ClN7O3S+ and a molecular weight of 879.55 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide
PubChem CID158332184
Molecular FormulaC51H53ClN7O3S+
Molecular Weight879.55 g/mol
Exact Mass878.36
IUPAC NameN-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide
SMILESO=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)COc1ccc(/C=C/c2ccc3n2C[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C51H52ClN7O3S/c52-38-17-24-46-47(33-38)55-51(44-10-5-6-11-45(44)54-46)57-30-28-56(29-31-57)27-8-26-53-50(61)13-4-2-1-3-9-42(60)35-62-43-22-15-37(16-23-43)14-18-39-19-20-40-34-41-21-25-48(49-12-7-32-63-49)59(41)36-58(39)40/h5-7,10-12,14-25,32-34H,1-4,8-9,13,26-31,35-36H2,(H-,53,54,55,61)/p+1/b18-14+
InChIKeyGQDMHLQKFQBGIO-NBVRZTHBSA-O
XLogP10.00
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.55
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide?
The IUPAC name of N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide (CID 158332184) is N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide.
What is the SMILES notation for N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide?
The canonical SMILES for N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide is O=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)COc1ccc(/C=C/c2ccc3n2C[N+]2=C(c4cccs4)C=CC2=C3)cc1.
What is the InChIKey of N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide?
The InChIKey is GQDMHLQKFQBGIO-NBVRZTHBSA-O. The full InChI is InChI=1S/C51H52ClN7O3S/c52-38-17-24-46-47(33-38)55-51(44-10-5-6-11-45(44)54-46)57-30-28-56(29-31-57)27-8-26-53-50(61)13-4-2-1-3-9-42(60)35-62-43-22-15-37(16-23-43)14-18-39-19-20-40-34-41-21-25-48(49-12-7-32-63-49)59(41)36-58(39)40/h5-7,10-12,14-25,32-34H,1-4,8-9,13,26-31,35-36H2,(H-,53,54,55,61)/p+1/b18-14+.
What are the key properties of N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide?
N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide has a molecular weight of 879.55 g/mol, XLogP of 10.00, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide is sourced from PubChem (CID 158332184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).