5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene

C31H28NO4+ — CID 155557463

IUPAC5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene
SMILESCCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3
InChIInChI=1S/C31H28NO4/c1-4-8-19-15-22-21-11-12-23(33-2)30(34-3)27(21)28(18-9-6-5-7-10-18)32-14-13-20-16-24-31(36-17-35-24)26(19)25(20)29(22)32/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3/q+1
InChIKeyBEYZVJDAZPZGRY-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.36
Rot. Bonds5

About 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene

5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene (PubChem CID 155557463) has the molecular formula C31H28NO4+ and a molecular weight of 478.57 g/mol. Its IUPAC name is 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene.

Molecular Properties

Compound Name5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene
PubChem CID155557463
Molecular FormulaC31H28NO4+
Molecular Weight478.57 g/mol
Exact Mass478.20
IUPAC Name5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene
SMILESCCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3
InChIInChI=1S/C31H28NO4/c1-4-8-19-15-22-21-11-12-23(33-2)30(34-3)27(21)28(18-9-6-5-7-10-18)32-14-13-20-16-24-31(36-17-35-24)26(19)25(20)29(22)32/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3/q+1
InChIKeyBEYZVJDAZPZGRY-UHFFFAOYSA-N
XLogP6.36
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene?
The IUPAC name of 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene (CID 155557463) is 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene.
What is the SMILES notation for 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene?
The canonical SMILES for 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene is CCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.
What is the InChIKey of 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene?
The InChIKey is BEYZVJDAZPZGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO4/c1-4-8-19-15-22-21-11-12-23(33-2)30(34-3)27(21)28(18-9-6-5-7-10-18)32-14-13-20-16-24-31(36-17-35-24)26(19)25(20)29(22)32/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3/q+1.
What are the key properties of 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene?
5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene has a molecular weight of 478.57 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-8-phenyl-20-propyl-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaene is sourced from PubChem (CID 155557463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).