21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene

C25H26N3O2+ — CID 132524730

IUPAC21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene
SMILESCOc1cccc2[nH]c3c(c12)CC[N+]1=C3N(C)c2ccc3c(c2C1)C=CC(C)(C)O3
InChIInChI=1S/C25H25N3O2/c1-25(2)12-10-15-17-14-28-13-11-16-22-18(6-5-7-21(22)29-4)26-23(16)24(28)27(3)19(17)8-9-20(15)30-25/h5-10,12H,11,13-14H2,1-4H3/p+1
InChIKeyVTJFYSWECDCFHP-UHFFFAOYSA-O
MW400.50 g/mol
LogP4.33
Rot. Bonds1

About 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene

21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene (PubChem CID 132524730) has the molecular formula C25H26N3O2+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene.

Molecular Properties

Compound Name21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene
PubChem CID132524730
Molecular FormulaC25H26N3O2+
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC Name21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene
SMILESCOc1cccc2[nH]c3c(c12)CC[N+]1=C3N(C)c2ccc3c(c2C1)C=CC(C)(C)O3
InChIInChI=1S/C25H25N3O2/c1-25(2)12-10-15-17-14-28-13-11-16-22-18(6-5-7-21(22)29-4)26-23(16)24(28)27(3)19(17)8-9-20(15)30-25/h5-10,12H,11,13-14H2,1-4H3/p+1
InChIKeyVTJFYSWECDCFHP-UHFFFAOYSA-O
XLogP4.33
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene?
The IUPAC name of 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene (CID 132524730) is 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene.
What is the SMILES notation for 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene?
The canonical SMILES for 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene is COc1cccc2[nH]c3c(c12)CC[N+]1=C3N(C)c2ccc3c(c2C1)C=CC(C)(C)O3.
What is the InChIKey of 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene?
The InChIKey is VTJFYSWECDCFHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O2/c1-25(2)12-10-15-17-14-28-13-11-16-22-18(6-5-7-21(22)29-4)26-23(16)24(28)27(3)19(17)8-9-20(15)30-25/h5-10,12H,11,13-14H2,1-4H3/p+1.
What are the key properties of 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene?
21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene has a molecular weight of 400.50 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methoxy-7,7,13-trimethyl-8-oxa-13,16-diaza-1-azoniahexacyclo[12.11.0.03,12.04,9.015,23.017,22]pentacosa-1(14),3(12),4(9),5,10,15(23),17(22),18,20-nonaene is sourced from PubChem (CID 132524730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).