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]-N-methylaniline bromide

C29H29BrN2O4 — CID 46906704

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]-N-methylaniline bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H29N2O4.BrH/c1-30(22-7-4-3-5-8-22)12-6-14-33-29-24-18-31-13-11-21-16-27-28(35-19-34-27)17-23(21)25(31)15-20(24)9-10-26(29)32-2;/h3-5,7-10,15-18H,6,11-14,19H2,1-2H3;1H/q+1;/p-1
InChIKeyJOSQSAQQLKGJQU-UHFFFAOYSA-M
MW549.47 g/mol
LogP2.00
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]-N-methylaniline 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]-N-methylaniline bromide (PubChem CID 46906704) has the molecular formula C29H29BrN2O4 and a molecular weight of 549.47 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]-N-methylaniline 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]-N-methylaniline bromide
PubChem CID46906704
Molecular FormulaC29H29BrN2O4
Molecular Weight549.47 g/mol
Exact Mass548.13
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]-N-methylaniline bromide
SMILESCOc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIInChI=1S/C29H29N2O4.BrH/c1-30(22-7-4-3-5-8-22)12-6-14-33-29-24-18-31-13-11-21-16-27-28(35-19-34-27)17-23(21)25(31)15-20(24)9-10-26(29)32-2;/h3-5,7-10,15-18H,6,11-14,19H2,1-2H3;1H/q+1;/p-1
InChIKeyJOSQSAQQLKGJQU-UHFFFAOYSA-M
XLogP2.00
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 52.00
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'}

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]-N-methylaniline 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]-N-methylaniline 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]-N-methylaniline bromide (CID 46906704) 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]-N-methylaniline 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]-N-methylaniline 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]-N-methylaniline bromide is COc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)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]-N-methylaniline bromide?
The InChIKey is JOSQSAQQLKGJQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N2O4.BrH/c1-30(22-7-4-3-5-8-22)12-6-14-33-29-24-18-31-13-11-21-16-27-28(35-19-34-27)17-23(21)25(31)15-20(24)9-10-26(29)32-2;/h3-5,7-10,15-18H,6,11-14,19H2,1-2H3;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]-N-methylaniline 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]-N-methylaniline bromide has a molecular weight of 549.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 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]-N-methylaniline bromide is sourced from PubChem (CID 46906704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).