N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide

C71H67N10O3+3 — CID 137095461

IUPACN-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide
SMILESCOc1ccc2[nH]c3c(C)c4cc[n+](CCCCCC(=O)NCCCOc5ccc(/C6=C7\C=CC(=N7)C(=C7C=CN(C)C=C7)C7=N/C(=C(/c8cc[n+](C)cc8)c8ccc([nH]8)/C(c8cc[n+](C)cc8)=C8/C=CC6=N8)C=C7)cc5)cc4c(C)c3c2c1
InChIInChI=1S/C71H65N10O3/c1-45-55-44-81(41-32-53(55)46(2)71-66(45)54-43-52(83-6)16-17-56(54)77-71)34-9-7-8-11-65(82)72-33-10-42-84-51-14-12-47(13-15-51)67-57-18-20-59(73-57)68(48-26-35-78(3)36-27-48)61-22-24-63(75-61)70(50-30-39-80(5)40-31-50)64-25-23-62(76-64)69(60-21-19-58(67)74-60)49-28-37-79(4)38-29-49/h12-32,35-41,43-44H,7-11,33-34,42H2,1-6H3,(H-,72,73,74,75,76,82)/q+1/p+2/b67-57-,67-58-,68-59-,68-61-,69-60-,69-62-,70-63-,70-64-
InChIKeyRYHIQKPLXWYISV-KCYYXJBVSA-P
MW1108.38 g/mol
LogP11.76
Rot. Bonds15

About N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide

N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide (PubChem CID 137095461) has the molecular formula C71H67N10O3+3 and a molecular weight of 1108.38 g/mol. Its IUPAC name is N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide.

Molecular Properties

Compound NameN-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide
PubChem CID137095461
Molecular FormulaC71H67N10O3+3
Molecular Weight1108.38 g/mol
Exact Mass1107.54
IUPAC NameN-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide
SMILESCOc1ccc2[nH]c3c(C)c4cc[n+](CCCCCC(=O)NCCCOc5ccc(/C6=C7\C=CC(=N7)C(=C7C=CN(C)C=C7)C7=N/C(=C(/c8cc[n+](C)cc8)c8ccc([nH]8)/C(c8cc[n+](C)cc8)=C8/C=CC6=N8)C=C7)cc5)cc4c(C)c3c2c1
InChIInChI=1S/C71H65N10O3/c1-45-55-44-81(41-32-53(55)46(2)71-66(45)54-43-52(83-6)16-17-56(54)77-71)34-9-7-8-11-65(82)72-33-10-42-84-51-14-12-47(13-15-51)67-57-18-20-59(73-57)68(48-26-35-78(3)36-27-48)61-22-24-63(75-61)70(50-30-39-80(5)40-31-50)64-25-23-62(76-64)69(60-21-19-58(67)74-60)49-28-37-79(4)38-29-49/h12-32,35-41,43-44H,7-11,33-34,42H2,1-6H3,(H-,72,73,74,75,76,82)/q+1/p+2/b67-57-,67-58-,68-59-,68-61-,69-60-,69-62-,70-63-,70-64-
InChIKeyRYHIQKPLXWYISV-KCYYXJBVSA-P
XLogP11.76
TPSA131.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.38
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide?
The IUPAC name of N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide (CID 137095461) is N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide.
What is the SMILES notation for N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide?
The canonical SMILES for N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide is COc1ccc2[nH]c3c(C)c4cc[n+](CCCCCC(=O)NCCCOc5ccc(/C6=C7\C=CC(=N7)C(=C7C=CN(C)C=C7)C7=N/C(=C(/c8cc[n+](C)cc8)c8ccc([nH]8)/C(c8cc[n+](C)cc8)=C8/C=CC6=N8)C=C7)cc5)cc4c(C)c3c2c1.
What is the InChIKey of N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide?
The InChIKey is RYHIQKPLXWYISV-KCYYXJBVSA-P. The full InChI is InChI=1S/C71H65N10O3/c1-45-55-44-81(41-32-53(55)46(2)71-66(45)54-43-52(83-6)16-17-56(54)77-71)34-9-7-8-11-65(82)72-33-10-42-84-51-14-12-47(13-15-51)67-57-18-20-59(73-57)68(48-26-35-78(3)36-27-48)61-22-24-63(75-61)70(50-30-39-80(5)40-31-50)64-25-23-62(76-64)69(60-21-19-58(67)74-60)49-28-37-79(4)38-29-49/h12-32,35-41,43-44H,7-11,33-34,42H2,1-6H3,(H-,72,73,74,75,76,82)/q+1/p+2/b67-57-,67-58-,68-59-,68-61-,69-60-,69-62-,70-63-,70-64-.
What are the key properties of N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide?
N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide has a molecular weight of 1108.38 g/mol, XLogP of 11.76, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide is sourced from PubChem (CID 137095461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).