16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide

C35H29BrN2O5 — CID 70689847

IUPAC16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H29N2O5.BrH/c1-38-32-11-8-23-17-31-27-19-34-33(41-21-42-34)18-24(27)12-13-37(31)20-28(23)35(32)40-15-14-39-26-9-6-22(7-10-26)30-16-25-4-2-3-5-29(25)36-30;/h2-11,16-20,36H,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyBIHKQSGNEMVBMH-UHFFFAOYSA-M
MW637.53 g/mol
LogP3.70
Rot. Bonds7

About 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide

16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide (PubChem CID 70689847) has the molecular formula C35H29BrN2O5 and a molecular weight of 637.53 g/mol. Its IUPAC name is 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide.

Molecular Properties

Compound Name16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide
PubChem CID70689847
Molecular FormulaC35H29BrN2O5
Molecular Weight637.53 g/mol
Exact Mass636.13
IUPAC Name16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C35H29N2O5.BrH/c1-38-32-11-8-23-17-31-27-19-34-33(41-21-42-34)18-24(27)12-13-37(31)20-28(23)35(32)40-15-14-39-26-9-6-22(7-10-26)30-16-25-4-2-3-5-29(25)36-30;/h2-11,16-20,36H,12-15,21H2,1H3;1H/q+1;/p-1
InChIKeyBIHKQSGNEMVBMH-UHFFFAOYSA-M
XLogP3.70
TPSA65.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

Analyze 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide?
The IUPAC name of 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide (CID 70689847) is 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide.
What is the SMILES notation for 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide?
The canonical SMILES for 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide is COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide?
The InChIKey is BIHKQSGNEMVBMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29N2O5.BrH/c1-38-32-11-8-23-17-31-27-19-34-33(41-21-42-34)18-24(27)12-13-37(31)20-28(23)35(32)40-15-14-39-26-9-6-22(7-10-26)30-16-25-4-2-3-5-29(25)36-30;/h2-11,16-20,36H,12-15,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide?
16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide has a molecular weight of 637.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[4-(1H-indol-2-yl)phenoxy]ethoxy]-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-octaene bromide is sourced from PubChem (CID 70689847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).