2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol

C39H36NO6+ — CID 91824194

IUPAC2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1
InChIInChI=1S/C39H35NO6/c1-4-6-25-8-11-34(41)30(18-25)31-19-26(7-5-2)9-12-35(31)43-16-17-44-39-32-23-40-15-14-28-21-37-38(46-24-45-37)22-29(28)33(40)20-27(32)10-13-36(39)42-3/h4-5,8-13,18-23H,1-2,6-7,14-17,24H2,3H3/p+1
InChIKeyHLAGQSYFXBQULV-UHFFFAOYSA-O
MW614.72 g/mol
LogP7.38
Rot. Bonds11

About 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol

2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol (PubChem CID 91824194) has the molecular formula C39H36NO6+ and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
PubChem CID91824194
Molecular FormulaC39H36NO6+
Molecular Weight614.72 g/mol
Exact Mass614.25
IUPAC Name2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1
InChIInChI=1S/C39H35NO6/c1-4-6-25-8-11-34(41)30(18-25)31-19-26(7-5-2)9-12-35(31)43-16-17-44-39-32-23-40-15-14-28-21-37-38(46-24-45-37)22-29(28)33(40)20-27(32)10-13-36(39)42-3/h4-5,8-13,18-23H,1-2,6-7,14-17,24H2,3H3/p+1
InChIKeyHLAGQSYFXBQULV-UHFFFAOYSA-O
XLogP7.38
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The IUPAC name of 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol (CID 91824194) is 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol.
What is the SMILES notation for 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The canonical SMILES for 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1.
What is the InChIKey of 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The InChIKey is HLAGQSYFXBQULV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H35NO6/c1-4-6-25-8-11-34(41)30(18-25)31-19-26(7-5-2)9-12-35(31)43-16-17-44-39-32-23-40-15-14-28-21-37-38(46-24-45-37)22-29(28)33(40)20-27(32)10-13-36(39)42-3/h4-5,8-13,18-23H,1-2,6-7,14-17,24H2,3H3/p+1.
What are the key properties of 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol has a molecular weight of 614.72 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol is sourced from PubChem (CID 91824194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).