C138H154N30O19+6 — CID 102520891
[(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium (PubChem CID 102520891) has the molecular formula C138H154N30O19+6 and a molecular weight of 2536.94 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium.
| Compound Name | [(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium |
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| PubChem CID | 102520891 |
| Molecular Formula | C138H154N30O19+6 |
| Molecular Weight | 2536.94 g/mol |
| Exact Mass | 2535.20 |
| IUPAC Name | [(5S)-5-[[(2S)-2-amino-1-hydroxypropylidene]amino]-6-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-azaniumyl-1-[(2S)-1-[(2S)-1-[(2S)-5-[4-[10,20-bis(1-methylpyridin-1-ium-4-yl)-15-(1-methyl-4-pyridinylidene)-21H-porphyrin-5-yl]anilino]-1-[(2S)-4-carboxy-1-[(1S)-1-carboxyethyl]imino-1-hydroxybutan-2-yl]imino-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-[4-[15,20-bis(1-methylpyridin-1-ium-4-yl)-10-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]anilino]-1-hydroxy-5-oxopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-6-hydroxyhexyl]azanium |
| SMILES | C[C@H](/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCC(=O)Nc1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=C3/C=CC(=N3)C(=C3C=CN(C)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc2[nH]4)C=C3)cc1)/N=C(\O)[C@H](C)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCC[NH3+])/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCC(=O)Nc1ccc(/C2=C3\C=CC(=N3)C(=C3C=CN(C)C=C3)c3ccc([nH]3)/C(c3cc[n+](C)cc3)=C3/C=CC(=N3)/C(c3cc[n+](C)cc3)=C3/C=CC2=N3)cc1)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCC[NH3+])/N=C(\O)[C@H](C)N)C(=O)O |
| InChI | InChI=1S/C138H148N30O19/c1-77(141)127(175)157-109(17-13-15-63-139)132(180)144-80(4)130(178)158-111(43-47-115(169)147-91-23-19-83(20-24-91)119-93-27-31-97(149-93)121(85-51-65-163(7)66-52-85)101-35-39-105(153-101)125(89-59-73-167(11)74-60-89)106-40-36-102(154-106)122(98-32-28-94(119)150-98)86-53-67-164(8)68-54-86)134(182)145-81(5)131(179)160-114(46-50-118(173)174)137(185)161-110(18-14-16-64-140)133(181)143-78(2)128(176)142-79(3)129(177)159-112(136(184)162-113(45-49-117(171)172)135(183)146-82(6)138(186)187)44-48-116(170)148-92-25-21-84(22-26-92)120-95-29-33-99(151-95)123(87-55-69-165(9)70-56-87)103-37-41-107(155-103)126(90-61-75-168(12)76-62-90)108-42-38-104(156-108)124(100-34-30-96(120)152-100)88-57-71-166(10)72-58-88/h19-42,51-62,65-82,109-114H,13-18,43-50,63-64,139-141H2,1-12H3,(H14-4,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+6/b119-93-,119-94-,120-95-,120-96-,121-97-,121-101-,122-98-,122-102-,123-99-,123-103-,124-100-,124-104-,125-105-,125-106-,126-107-,126-108-/t77-,78-,79-,80-,81-,82-,109-,110-,111-,112-,113-,114-/m0/s1 |
| InChIKey | QZTKYYWXUZIWTL-YDRZLAARSA-T |
| XLogP | 15.04 |
| TPSA | 737.63 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2536.94 |
| LogP ≤ 5 | 15.04 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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