7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

C30H26N2O+2 — CID 170368885

IUPAC7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESCOc1ccc2c(ccc3c2cc2c4ccc(C)cc4ccc2[n+]3Cc2cc[n+](C)cc2)c1
InChIInChI=1S/C30H26N2O/c1-20-4-8-25-22(16-20)5-10-29-27(25)18-28-26-9-7-24(33-3)17-23(26)6-11-30(28)32(29)19-21-12-14-31(2)15-13-21/h4-18H,19H2,1-3H3/q+2
InChIKeyVZSQXWVFCHOYFZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.78
Rot. Bonds3

About 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (PubChem CID 170368885) has the molecular formula C30H26N2O+2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
PubChem CID170368885
Molecular FormulaC30H26N2O+2
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESCOc1ccc2c(ccc3c2cc2c4ccc(C)cc4ccc2[n+]3Cc2cc[n+](C)cc2)c1
InChIInChI=1S/C30H26N2O/c1-20-4-8-25-22(16-20)5-10-29-27(25)18-28-26-9-7-24(33-3)17-23(26)6-11-30(28)32(29)19-21-12-14-31(2)15-13-21/h4-18H,19H2,1-3H3/q+2
InChIKeyVZSQXWVFCHOYFZ-UHFFFAOYSA-N
XLogP5.78
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The IUPAC name of 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (CID 170368885) is 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.
What is the SMILES notation for 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The canonical SMILES for 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is COc1ccc2c(ccc3c2cc2c4ccc(C)cc4ccc2[n+]3Cc2cc[n+](C)cc2)c1.
What is the InChIKey of 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The InChIKey is VZSQXWVFCHOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O/c1-20-4-8-25-22(16-20)5-10-29-27(25)18-28-26-9-7-24(33-3)17-23(26)6-11-30(28)32(29)19-21-12-14-31(2)15-13-21/h4-18H,19H2,1-3H3/q+2.
What are the key properties of 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene has a molecular weight of 430.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is sourced from PubChem (CID 170368885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).