N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide

C28H27BrN2O4 — CID 46906702

IUPACN-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H27N2O4.BrH/c1-31-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-12-30(24)17-23(19)28(25)32-13-5-11-29-21-6-3-2-4-7-21;/h2-4,6-9,14-17,29H,5,10-13,18H2,1H3;1H/q+1;/p-1
InChIKeyAUAWRSCXEKGEKN-UHFFFAOYSA-M
MW535.44 g/mol
LogP1.97
Rot. Bonds7

About N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide

N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide (PubChem CID 46906702) has the molecular formula C28H27BrN2O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide.

Molecular Properties

Compound NameN-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide
PubChem CID46906702
Molecular FormulaC28H27BrN2O4
Molecular Weight535.44 g/mol
Exact Mass534.12
IUPAC NameN-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C28H27N2O4.BrH/c1-31-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-12-30(24)17-23(19)28(25)32-13-5-11-29-21-6-3-2-4-7-21;/h2-4,6-9,14-17,29H,5,10-13,18H2,1H3;1H/q+1;/p-1
InChIKeyAUAWRSCXEKGEKN-UHFFFAOYSA-M
XLogP1.97
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 51.97
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 N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide?
The IUPAC name of N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide (CID 46906702) is N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide.
What is the SMILES notation for N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide?
The canonical SMILES for N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide is COc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].
What is the InChIKey of N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide?
The InChIKey is AUAWRSCXEKGEKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2O4.BrH/c1-31-25-9-8-19-14-24-22-16-27-26(33-18-34-27)15-20(22)10-12-30(24)17-23(19)28(25)32-13-5-11-29-21-6-3-2-4-7-21;/h2-4,6-9,14-17,29H,5,10-13,18H2,1H3;1H/q+1;/p-1.
What are the key properties of N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide?
N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide has a molecular weight of 535.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(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-octaen-16-yl)oxy]propyl]aniline bromide is sourced from PubChem (CID 46906702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).