methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium

C23H22N3O+ — CID 10671475

IUPACmethyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium
SMILESC/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4
InChIInChI=1S/C23H21N3O/c1-24-18-13-20-21(16-8-3-2-7-15(16)18)25-19-12-14-6-4-10-26-11-5-9-17(22(14)26)23(19)27-20/h2-3,7-8,12-13H,4-6,9-11H2,1H3/p+1/b24-18+
InChIKeyADPCWGPKTSQLQY-HKOYGPOVSA-O
MW356.45 g/mol
LogP2.40
Rot. Bonds

About methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium

methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium (PubChem CID 10671475) has the molecular formula C23H22N3O+ and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium.

Molecular Properties

Compound Namemethyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium
PubChem CID10671475
Molecular FormulaC23H22N3O+
Molecular Weight356.45 g/mol
Exact Mass356.18
IUPAC Namemethyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium
SMILESC/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4
InChIInChI=1S/C23H21N3O/c1-24-18-13-20-21(16-8-3-2-7-15(16)18)25-19-12-14-6-4-10-26-11-5-9-17(22(14)26)23(19)27-20/h2-3,7-8,12-13H,4-6,9-11H2,1H3/p+1/b24-18+
InChIKeyADPCWGPKTSQLQY-HKOYGPOVSA-O
XLogP2.40
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium?
The IUPAC name of methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium (CID 10671475) is methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium.
What is the SMILES notation for methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium?
The canonical SMILES for methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium is C/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4.
What is the InChIKey of methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium?
The InChIKey is ADPCWGPKTSQLQY-HKOYGPOVSA-O. The full InChI is InChI=1S/C23H21N3O/c1-24-18-13-20-21(16-8-3-2-7-15(16)18)25-19-12-14-6-4-10-26-11-5-9-17(22(14)26)23(19)27-20/h2-3,7-8,12-13H,4-6,9-11H2,1H3/p+1/b24-18+.
What are the key properties of methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium?
methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium has a molecular weight of 356.45 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene)azanium is sourced from PubChem (CID 10671475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).