[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane

C49H51N6O4+ — CID 143308747

IUPAC[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane
SMILESCC.CC.CCc1cc(N)cc2c1C(c1ccc(C(=O)NCc3ccc(-c4nc(-c5ccc(C)c(O)c5)c(-c5ccncc5)[nH]4)cc3)cc1C=O)=C1C=CC([NH3+])C=C1O2
InChIInChI=1S/C45H38N6O4.2C2H6/c1-3-27-19-34(47)22-39-40(27)41(36-13-11-33(46)21-38(36)55-39)35-12-10-31(18-32(35)24-52)45(54)49-23-26-5-8-29(9-6-26)44-50-42(28-14-16-48-17-15-28)43(51-44)30-7-4-25(2)37(53)20-30;2*1-2/h4-22,24,33,53H,3,23,46-47H2,1-2H3,(H,49,54)(H,50,51);2*1-2H3/p+1
InChIKeyYUXNQQUMXOAHRN-UHFFFAOYSA-O
MW787.99 g/mol
LogP9.02
Rot. Bonds9

About [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane

[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane (PubChem CID 143308747) has the molecular formula C49H51N6O4+ and a molecular weight of 787.99 g/mol. Its IUPAC name is [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane.

Molecular Properties

Compound Name[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane
PubChem CID143308747
Molecular FormulaC49H51N6O4+
Molecular Weight787.99 g/mol
Exact Mass787.40
IUPAC Name[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane
SMILESCC.CC.CCc1cc(N)cc2c1C(c1ccc(C(=O)NCc3ccc(-c4nc(-c5ccc(C)c(O)c5)c(-c5ccncc5)[nH]4)cc3)cc1C=O)=C1C=CC([NH3+])C=C1O2
InChIInChI=1S/C45H38N6O4.2C2H6/c1-3-27-19-34(47)22-39-40(27)41(36-13-11-33(46)21-38(36)55-39)35-12-10-31(18-32(35)24-52)45(54)49-23-26-5-8-29(9-6-26)44-50-42(28-14-16-48-17-15-28)43(51-44)30-7-4-25(2)37(53)20-30;2*1-2/h4-22,24,33,53H,3,23,46-47H2,1-2H3,(H,49,54)(H,50,51);2*1-2H3/p+1
InChIKeyYUXNQQUMXOAHRN-UHFFFAOYSA-O
XLogP9.02
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane?
The IUPAC name of [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane (CID 143308747) is [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane.
What is the SMILES notation for [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane?
The canonical SMILES for [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane is CC.CC.CCc1cc(N)cc2c1C(c1ccc(C(=O)NCc3ccc(-c4nc(-c5ccc(C)c(O)c5)c(-c5ccncc5)[nH]4)cc3)cc1C=O)=C1C=CC([NH3+])C=C1O2.
What is the InChIKey of [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane?
The InChIKey is YUXNQQUMXOAHRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H38N6O4.2C2H6/c1-3-27-19-34(47)22-39-40(27)41(36-13-11-33(46)21-38(36)55-39)35-12-10-31(18-32(35)24-52)45(54)49-23-26-5-8-29(9-6-26)44-50-42(28-14-16-48-17-15-28)43(51-44)30-7-4-25(2)37(53)20-30;2*1-2/h4-22,24,33,53H,3,23,46-47H2,1-2H3,(H,49,54)(H,50,51);2*1-2H3/p+1.
What are the key properties of [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane?
[6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane has a molecular weight of 787.99 g/mol, XLogP of 9.02, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-8-ethyl-9-[2-formyl-4-[[4-[4-(3-hydroxy-4-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]methylcarbamoyl]phenyl]-3H-xanthen-3-yl]azanium;ethane is sourced from PubChem (CID 143308747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).