4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline

C30H31N2O5+ — CID 50899796

IUPAC4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(COCc3ccc(N(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C30H31N2O5/c1-31(2)21-7-5-19(6-8-21)16-35-17-25-22-9-10-26(33-3)30(34-4)24(22)15-32-12-11-20-13-27-28(37-18-36-27)14-23(20)29(25)32/h5-10,13-15H,11-12,16-18H2,1-4H3/q+1
InChIKeyIRMGWSLJXRWWOB-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.88
Rot. Bonds7

About 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline

4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline (PubChem CID 50899796) has the molecular formula C30H31N2O5+ and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline
PubChem CID50899796
Molecular FormulaC30H31N2O5+
Molecular Weight499.59 g/mol
Exact Mass499.22
IUPAC Name4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline
SMILESCOc1ccc2c(COCc3ccc(N(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C30H31N2O5/c1-31(2)21-7-5-19(6-8-21)16-35-17-25-22-9-10-26(33-3)30(34-4)24(22)15-32-12-11-20-13-27-28(37-18-36-27)14-23(20)29(25)32/h5-10,13-15H,11-12,16-18H2,1-4H3/q+1
InChIKeyIRMGWSLJXRWWOB-UHFFFAOYSA-N
XLogP4.88
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline with MolForge

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Related Compounds

21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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
CID 50898417
methyl 2-(16,17-dimethoxy-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-21-yl)acetate
CID 10206519
16-ethoxy-21-ethyl-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
CID 10429737
16,17-dimethoxy-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-21-ol chloride
CID 24827073
17-methoxy-16-[(4-propan-2-ylphenyl)methoxy]-21-[(4-propan-2-ylphenyl)methyl]-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 chloride
CID 52944222
propan-2-yl 4-[(16,17-dimethoxy-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-21-yl)methyl]benzoate
CID 71612318
ethyl 4-[2-(16,17-dimethoxy-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-21-yl)ethyl]benzoate
CID 50898818
21-[2,2-bis(4-bromophenyl)ethyl]-16,17-dimethoxy-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 iodide
CID 50899510
21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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
CID 50899609
16,17-dimethoxy-21-(pyridin-2-ylmethyl)-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 122506803
16-[(4-tert-butylphenyl)methoxy]-17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-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 chloride
CID 52946664
17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-propoxy-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
CID 52945507

Frequently Asked Questions

What is the IUPAC name of 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline (CID 50899796) is 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline is COc1ccc2c(COCc3ccc(N(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline?
The InChIKey is IRMGWSLJXRWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O5/c1-31(2)21-7-5-19(6-8-21)16-35-17-25-22-9-10-26(33-3)30(34-4)24(22)15-32-12-11-20-13-27-28(37-18-36-27)14-23(20)29(25)32/h5-10,13-15H,11-12,16-18H2,1-4H3/q+1.
What are the key properties of 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline?
4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline has a molecular weight of 499.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(16,17-dimethoxy-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-21-yl)methoxymethyl]-N,N-dimethylaniline is sourced from PubChem (CID 50899796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).