17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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

C33H30BrNO4S — CID 46906766

IUPAC17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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+](cc2c1OCCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C33H30NO4S.BrH/c1-35-30-11-9-24-17-29-27-19-32-31(37-21-38-32)18-25(27)12-13-34(29)20-28(24)33(30)36-14-4-5-15-39-26-10-8-22-6-2-3-7-23(22)16-26;/h2-3,6-11,16-20H,4-5,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyLRMHGTVTCRTHQG-UHFFFAOYSA-M
MW616.58 g/mol
LogP4.20
Rot. Bonds8

About 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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 46906766) has the molecular formula C33H30BrNO4S and a molecular weight of 616.58 g/mol. Its IUPAC name is 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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 CID46906766
Molecular FormulaC33H30BrNO4S
Molecular Weight616.58 g/mol
Exact Mass615.11
IUPAC Name17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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+](cc2c1OCCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C33H30NO4S.BrH/c1-35-30-11-9-24-17-29-27-19-32-31(37-21-38-32)18-25(27)12-13-34(29)20-28(24)33(30)36-14-4-5-15-39-26-10-8-22-6-2-3-7-23(22)16-26;/h2-3,6-11,16-20H,4-5,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyLRMHGTVTCRTHQG-UHFFFAOYSA-M
XLogP4.20
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.58
LogP ≤ 54.20
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-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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 46906766) is 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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+](cc2c1OCCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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 LRMHGTVTCRTHQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30NO4S.BrH/c1-35-30-11-9-24-17-29-27-19-32-31(37-21-38-32)18-25(27)12-13-34(29)20-28(24)33(30)36-14-4-5-15-39-26-10-8-22-6-2-3-7-23(22)16-26;/h2-3,6-11,16-20H,4-5,12-15,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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-(4-naphthalen-2-ylsulfanylbutoxy)-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 616.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-(4-naphthalen-2-ylsulfanylbutoxy)-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 46906766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).