[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol

C46H45Cl4F2N8O3+ — CID 123300029

IUPAC[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCC(Oc1cc(-c2ccc(C3CNC(CO)C3)nc2)c[n+](-c2cc(Cl)cc(C(C)Oc3cc(-c4ccc(C(F)(F)C5CCCN5)nc4)cnc3N)c2Cl)c1N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C46H44Cl4F2N8O3/c1-24(34-15-31(47)7-8-36(34)49)63-40-14-30(27-5-9-37(57-18-27)29-12-33(23-61)56-21-29)22-60(45(40)54)38-17-32(48)16-35(43(38)50)25(2)62-39-13-28(20-59-44(39)53)26-6-10-42(58-19-26)46(51,52)41-4-3-11-55-41/h5-10,13-20,22,24-25,29,33,41,54-56,61H,3-4,11-12,21,23H2,1-2H3,(H2,53,59)/p+1
InChIKeyRPGIWBAEJAFKMC-UHFFFAOYSA-O
MW937.73 g/mol
LogP9.82
Rot. Bonds13

About [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol

[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol (PubChem CID 123300029) has the molecular formula C46H45Cl4F2N8O3+ and a molecular weight of 937.73 g/mol. Its IUPAC name is [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
PubChem CID123300029
Molecular FormulaC46H45Cl4F2N8O3+
Molecular Weight937.73 g/mol
Exact Mass935.23
IUPAC Name[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol
SMILESCC(Oc1cc(-c2ccc(C3CNC(CO)C3)nc2)c[n+](-c2cc(Cl)cc(C(C)Oc3cc(-c4ccc(C(F)(F)C5CCCN5)nc4)cnc3N)c2Cl)c1N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C46H44Cl4F2N8O3/c1-24(34-15-31(47)7-8-36(34)49)63-40-14-30(27-5-9-37(57-18-27)29-12-33(23-61)56-21-29)22-60(45(40)54)38-17-32(48)16-35(43(38)50)25(2)62-39-13-28(20-59-44(39)53)26-6-10-42(58-19-26)46(51,52)41-4-3-11-55-41/h5-10,13-20,22,24-25,29,33,41,54-56,61H,3-4,11-12,21,23H2,1-2H3,(H2,53,59)/p+1
InChIKeyRPGIWBAEJAFKMC-UHFFFAOYSA-O
XLogP9.82
TPSA157.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.73
LogP ≤ 59.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol (CID 123300029) is [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol is CC(Oc1cc(-c2ccc(C3CNC(CO)C3)nc2)c[n+](-c2cc(Cl)cc(C(C)Oc3cc(-c4ccc(C(F)(F)C5CCCN5)nc4)cnc3N)c2Cl)c1N)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
The InChIKey is RPGIWBAEJAFKMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H44Cl4F2N8O3/c1-24(34-15-31(47)7-8-36(34)49)63-40-14-30(27-5-9-37(57-18-27)29-12-33(23-61)56-21-29)22-60(45(40)54)38-17-32(48)16-35(43(38)50)25(2)62-39-13-28(20-59-44(39)53)26-6-10-42(58-19-26)46(51,52)41-4-3-11-55-41/h5-10,13-20,22,24-25,29,33,41,54-56,61H,3-4,11-12,21,23H2,1-2H3,(H2,53,59)/p+1.
What are the key properties of [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol?
[4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol has a molecular weight of 937.73 g/mol, XLogP of 9.82, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[6-amino-1-[3-[1-[[2-amino-5-[6-[difluoro(pyrrolidin-2-yl)methyl]-3-pyridinyl]-3-pyridinyl]oxy]ethyl]-2,5-dichlorophenyl]-5-[1-(2,5-dichlorophenyl)ethoxy]pyridin-1-ium-3-yl]-2-pyridinyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 123300029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).