17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide

C32H28BrNO4S — CID 46906764

IUPAC17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C32H28NO4S.BrH/c1-34-29-10-8-23-16-28-26-18-31-30(36-20-37-31)17-24(26)11-12-33(28)19-27(23)32(29)35-13-4-14-38-25-9-7-21-5-2-3-6-22(21)15-25;/h2-3,5-10,15-19H,4,11-14,20H2,1H3;1H/q+1;/p-1
InChIKeyVXWLIJBNFRIEDL-UHFFFAOYSA-M
MW602.55 g/mol
LogP3.81
Rot. Bonds7

About 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide

17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide (PubChem CID 46906764) has the molecular formula C32H28BrNO4S and a molecular weight of 602.55 g/mol. Its IUPAC name is 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide.

Molecular Properties

Compound Name17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide
PubChem CID46906764
Molecular FormulaC32H28BrNO4S
Molecular Weight602.55 g/mol
Exact Mass601.09
IUPAC Name17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C32H28NO4S.BrH/c1-34-29-10-8-23-16-28-26-18-31-30(36-20-37-31)17-24(26)11-12-33(28)19-27(23)32(29)35-13-4-14-38-25-9-7-21-5-2-3-6-22(21)15-25;/h2-3,5-10,15-19H,4,11-14,20H2,1H3;1H/q+1;/p-1
InChIKeyVXWLIJBNFRIEDL-UHFFFAOYSA-M
XLogP3.81
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide?
The IUPAC name of 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide (CID 46906764) is 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide.
What is the SMILES notation for 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide?
The canonical SMILES for 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide is COc1ccc2cc3[n+](cc2c1OCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide?
The InChIKey is VXWLIJBNFRIEDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28NO4S.BrH/c1-34-29-10-8-23-16-28-26-18-31-30(36-20-37-31)17-24(26)11-12-33(28)19-27(23)32(29)35-13-4-14-38-25-9-7-21-5-2-3-6-22(21)15-25;/h2-3,5-10,15-19H,4,11-14,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide?
17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide has a molecular weight of 602.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(3-naphthalen-2-ylsulfanylpropoxy)-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-octaene bromide is sourced from PubChem (CID 46906764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).