21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene

C27H19N2O+ — CID 176752937

IUPAC21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
SMILESCc1cccc2c3cc4c(cc3n3cc[n+](C)c3c12)oc1c2ccccc2ccc41
InChIInChI=1S/C27H19N2O/c1-16-6-5-9-19-21-14-22-20-11-10-17-7-3-4-8-18(17)26(20)30-24(22)15-23(21)29-13-12-28(2)27(29)25(16)19/h3-15H,1-2H3/q+1
InChIKeyZSGWDTAVTGKYDL-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.43
Rot. Bonds

About 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene

21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene (PubChem CID 176752937) has the molecular formula C27H19N2O+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
PubChem CID176752937
Molecular FormulaC27H19N2O+
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC Name21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
SMILESCc1cccc2c3cc4c(cc3n3cc[n+](C)c3c12)oc1c2ccccc2ccc41
InChIInChI=1S/C27H19N2O/c1-16-6-5-9-19-21-14-22-20-11-10-17-7-3-4-8-18(17)26(20)30-24(22)15-23(21)29-13-12-28(2)27(29)25(16)19/h3-15H,1-2H3/q+1
InChIKeyZSGWDTAVTGKYDL-UHFFFAOYSA-N
XLogP6.43
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
CID 176752952
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
13,16-dimethyl-31-oxa-2-aza-16-azoniaoctacyclo[15.15.0.02,15.03,8.09,14.020,32.021,30.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18,20(32),21(30),22,24,26,28-pentadecaene
CID 177124526
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570631
7-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 166938715
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
10-[(2-methylphenyl)methyl]naphtho[1,2-b][1]benzofuran
CID 157274669

Frequently Asked Questions

What is the IUPAC name of 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The IUPAC name of 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene (CID 176752937) is 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene is Cc1cccc2c3cc4c(cc3n3cc[n+](C)c3c12)oc1c2ccccc2ccc41.
What is the InChIKey of 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The InChIKey is ZSGWDTAVTGKYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2O/c1-16-6-5-9-19-21-14-22-20-11-10-17-7-3-4-8-18(17)26(20)30-24(22)15-23(21)29-13-12-28(2)27(29)25(16)19/h3-15H,1-2H3/q+1.
What are the key properties of 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene has a molecular weight of 387.46 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 176752937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).