9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene

C17H13N2O+ — CID 170235916

IUPAC9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene
SMILESCc1ccc2oc3ccn4c5ccc[n+](C)c5c1c2c34
InChIInChI=1S/C17H13N2O/c1-10-5-6-12-15-14(10)16-11(4-3-8-18(16)2)19-9-7-13(20-12)17(15)19/h3-9H,1-2H3/q+1
InChIKeyYPBHJYIMQDGCJC-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.56
Rot. Bonds

About 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene

9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene (PubChem CID 170235916) has the molecular formula C17H13N2O+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene.

Molecular Properties

Compound Name9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene
PubChem CID170235916
Molecular FormulaC17H13N2O+
Molecular Weight261.30 g/mol
Exact Mass261.10
IUPAC Name9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene
SMILESCc1ccc2oc3ccn4c5ccc[n+](C)c5c1c2c34
InChIInChI=1S/C17H13N2O/c1-10-5-6-12-15-14(10)16-11(4-3-8-18(16)2)19-9-7-13(20-12)17(15)19/h3-9H,1-2H3/q+1
InChIKeyYPBHJYIMQDGCJC-UHFFFAOYSA-N
XLogP3.56
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.56
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'}

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Related Compounds

8,11-dimethyl-2-aza-8-azoniapentacyclo[8.7.1.12,5.014,18.09,19]nonadeca-1(17),3,5(19),6,8,10,12,14(18),15-nonaene
CID 166030155
6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170235742
3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170235939
2,19-dimethyl-15-oxa-12-aza-2-azoniahexacyclo[10.8.1.113,16.03,8.09,21.020,22]docosa-1,3,5,7,9(21),10,13,16(22),17,19-decaene
CID 170685236
11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene
CID 170684387
7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene
CID 170235821
6,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685466
11,14-dimethyl-3-(2-methylpropyl)-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685105
1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528
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
3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684261
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

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene?
The IUPAC name of 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene (CID 170235916) is 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene.
What is the SMILES notation for 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene?
The canonical SMILES for 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene is Cc1ccc2oc3ccn4c5ccc[n+](C)c5c1c2c34.
What is the InChIKey of 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene?
The InChIKey is YPBHJYIMQDGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O/c1-10-5-6-12-15-14(10)16-11(4-3-8-18(16)2)19-9-7-13(20-12)17(15)19/h3-9H,1-2H3/q+1.
What are the key properties of 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene?
9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene has a molecular weight of 261.30 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dimethyl-18-oxa-4-aza-9-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene is sourced from PubChem (CID 170235916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).