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

C25H17N2O+ — CID 170235968

IUPAC9,12-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
SMILESCc1ccc2ccc3c4ccccc4n4c5cc6occc6[n+](C)c5c1c2c34
InChIInChI=1S/C25H17N2O/c1-14-7-8-15-9-10-17-16-5-3-4-6-18(16)27-20-13-21-19(11-12-28-21)26(2)25(20)22(14)23(15)24(17)27/h3-13H,1-2H3/q+1
InChIKeyMXCLLUCSXFPWGY-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.87
Rot. Bonds

About 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

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 (PubChem CID 170235968) has the molecular formula C25H17N2O+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,12-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
PubChem CID170235968
Molecular FormulaC25H17N2O+
Molecular Weight361.42 g/mol
Exact Mass361.13
IUPAC Name9,12-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
SMILESCc1ccc2ccc3c4ccccc4n4c5cc6occc6[n+](C)c5c1c2c34
InChIInChI=1S/C25H17N2O/c1-14-7-8-15-9-10-17-16-5-3-4-6-18(16)27-20-13-21-19(11-12-28-21)26(2)25(20)22(14)23(15)24(17)27/h3-13H,1-2H3/q+1
InChIKeyMXCLLUCSXFPWGY-UHFFFAOYSA-N
XLogP5.87
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
CID 170684796
12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
CID 170685359
11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
CID 170684585
12,15-dimethyl-4-oxa-1,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
CID 166029853
20-methoxy-11,14-dimethyl-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 170685372
(6,9-dimethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaen-11-yl)-trimethylsilane
CID 169015460
9,11,14-trimethyl-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 170684570
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
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
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
19-(3-tert-butylphenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170685459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2ccc3c4ccccc4n4c5cc6occc6[n+](C)c5c1c2c34.
What is the InChIKey of 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?
The InChIKey is MXCLLUCSXFPWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N2O/c1-14-7-8-15-9-10-17-16-5-3-4-6-18(16)27-20-13-21-19(11-12-28-21)26(2)25(20)22(14)23(15)24(17)27/h3-13H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 361.42 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170235968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).