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

C31H21N2O+ — CID 177124526

IUPAC13,16-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
SMILESCc1cccc2c3ccccc3n3c4c5oc6ccc7ccccc7c6c5ccc4[n+](C)c3c12
InChIInChI=1S/C31H21N2O/c1-18-8-7-12-22-21-11-5-6-13-24(21)33-29-25(32(2)31(33)27(18)22)16-15-23-28-20-10-4-3-9-19(20)14-17-26(28)34-30(23)29/h3-17H,1-2H3/q+1
InChIKeyPKQBXMHYGAIATN-UHFFFAOYSA-N
MW437.52 g/mol
LogP7.58
Rot. Bonds

About 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

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 (PubChem CID 177124526) has the molecular formula C31H21N2O+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,16-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
PubChem CID177124526
Molecular FormulaC31H21N2O+
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name13,16-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
SMILESCc1cccc2c3ccccc3n3c4c5oc6ccc7ccccc7c6c5ccc4[n+](C)c3c12
InChIInChI=1S/C31H21N2O/c1-18-8-7-12-22-21-11-5-6-13-24(21)33-29-25(32(2)31(33)27(18)22)16-15-23-28-20-10-4-3-9-19(20)14-17-26(28)34-30(23)29/h3-17H,1-2H3/q+1
InChIKeyPKQBXMHYGAIATN-UHFFFAOYSA-N
XLogP7.58
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 57.58
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 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 with MolForge

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Related Compounds

15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene
CID 177124588
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
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
13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
CID 162283106
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
3-methyl-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 166026678
3,21-dimethyl-10,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 148752154
9,12-dimethyl-17-oxa-2-aza-9-azonianonacyclo[33.3.1.124,28.02,10.03,8.011,16.015,19.018,23.029,34]tetraconta-1(38),3,5,7,9,11,13,15,18(23),19,21,24,26,28(40),29,31,33,35(39),36-nonadecaene
CID 171043696
bis(1,4-dimethyl-6-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)pyrimidin-1-ium);bis(1,4,5-trimethyl-2-(8-methylnaphtho[2,1-b][1]benzofuran-9-yl)quinolin-1-ium)
CID 161027971
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
9,12-dimethyl-5-oxa-1-aza-9-azoniaheptacyclo[13.9.2.02,10.04,8.011,26.018,25.019,24]hexacosa-2,4(8),6,9,11,13,15(26),16,18(25),19,21,23-dodecaene
CID 170235968
7-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 166938715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c3ccccc3n3c4c5oc6ccc7ccccc7c6c5ccc4[n+](C)c3c12.
What is the InChIKey of 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?
The InChIKey is PKQBXMHYGAIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2O/c1-18-8-7-12-22-21-11-5-6-13-24(21)33-29-25(32(2)31(33)27(18)22)16-15-23-28-20-10-4-3-9-19(20)14-17-26(28)34-30(23)29/h3-17H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 437.52 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).