5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C38H41N2O6+ — CID 163129525

IUPAC5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc(C2Oc3cc(OC)c4c(c3CC2O)C(CC[NH+]2C=CNC2)Cc2cc(O)ccc2-4)cc(CCc2ccccc2)c1O
InChIInChI=1S/C38H40N2O6/c1-44-33-21-32-30(35-24(12-14-40-15-13-39-22-40)16-26-18-28(41)10-11-29(26)36(33)35)20-31(42)38(46-32)27-17-25(37(43)34(19-27)45-2)9-8-23-6-4-3-5-7-23/h3-7,10-11,13,15,17-19,21,24,31,38-39,41-43H,8-9,12,14,16,20,22H2,1-2H3/p+1
InChIKeyFPKJLVUYIOMFQB-UHFFFAOYSA-O
MW621.75 g/mol
LogP4.55
Rot. Bonds9

About 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163129525) has the molecular formula C38H41N2O6+ and a molecular weight of 621.75 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID163129525
Molecular FormulaC38H41N2O6+
Molecular Weight621.75 g/mol
Exact Mass621.30
IUPAC Name5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc(C2Oc3cc(OC)c4c(c3CC2O)C(CC[NH+]2C=CNC2)Cc2cc(O)ccc2-4)cc(CCc2ccccc2)c1O
InChIInChI=1S/C38H40N2O6/c1-44-33-21-32-30(35-24(12-14-40-15-13-39-22-40)16-26-18-28(41)10-11-29(26)36(33)35)20-31(42)38(46-32)27-17-25(37(43)34(19-27)45-2)9-8-23-6-4-3-5-7-23/h3-7,10-11,13,15,17-19,21,24,31,38-39,41-43H,8-9,12,14,16,20,22H2,1-2H3/p+1
InChIKeyFPKJLVUYIOMFQB-UHFFFAOYSA-O
XLogP4.55
TPSA104.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163129525) is 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is COc1cc(C2Oc3cc(OC)c4c(c3CC2O)C(CC[NH+]2C=CNC2)Cc2cc(O)ccc2-4)cc(CCc2ccccc2)c1O.
What is the InChIKey of 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is FPKJLVUYIOMFQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40N2O6/c1-44-33-21-32-30(35-24(12-14-40-15-13-39-22-40)16-26-18-28(41)10-11-29(26)36(33)35)20-31(42)38(46-32)27-17-25(37(43)34(19-27)45-2)9-8-23-6-4-3-5-7-23/h3-7,10-11,13,15,17-19,21,24,31,38-39,41-43H,8-9,12,14,16,20,22H2,1-2H3/p+1.
What are the key properties of 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 621.75 g/mol, XLogP of 4.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163129525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).