14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene

C44H31N3O2+2 — CID 91543223

IUPAC14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene
SMILESCc1ccc2ccc3ccc(-c4ccncc4)c4c3c2[n+]1CO4.c1ccc(-c2ccc3ccc4cc5ccccc5[n+]5c4c3c2OC5)cc1
InChIInChI=1S/C24H16NO.C20H15N2O/c1-2-6-16(7-3-1)20-13-12-17-10-11-19-14-18-8-4-5-9-21(18)25-15-26-24(20)22(17)23(19)25;1-13-2-3-16-5-4-15-6-7-17(14-8-10-21-11-9-14)20-18(15)19(16)22(13)12-23-20/h1-14H,15H2;2-11H,12H2,1H3/q2*+1
InChIKeyDVPKYZZHQBBJDL-UHFFFAOYSA-N
MW633.75 g/mol
LogP9.45
Rot. Bonds2

About 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene

14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene (PubChem CID 91543223) has the molecular formula C44H31N3O2+2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene.

Molecular Properties

Compound Name14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene
PubChem CID91543223
Molecular FormulaC44H31N3O2+2
Molecular Weight633.75 g/mol
Exact Mass633.24
IUPAC Name14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene
SMILESCc1ccc2ccc3ccc(-c4ccncc4)c4c3c2[n+]1CO4.c1ccc(-c2ccc3ccc4cc5ccccc5[n+]5c4c3c2OC5)cc1
InChIInChI=1S/C24H16NO.C20H15N2O/c1-2-6-16(7-3-1)20-13-12-17-10-11-19-14-18-8-4-5-9-21(18)25-15-26-24(20)22(17)23(19)25;1-13-2-3-16-5-4-15-6-7-17(14-8-10-21-11-9-14)20-18(15)19(16)22(13)12-23-20/h1-14H,15H2;2-11H,12H2,1H3/q2*+1
InChIKeyDVPKYZZHQBBJDL-UHFFFAOYSA-N
XLogP9.45
TPSA39.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 59.45
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-6-yl-ethyl)-amine
CID 10713569
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
4-[[4-[4-(2-Methoxy-3-pyridyl)-5,7-dimethyl-6-quinolyl]phenyl]methyl]morpholine
CID 126593959
38-Methoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene
CID 10508774
3-(1,2,3,4-Tetrahydronaphthalen-1-yl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 168280838
4-[[4-[4-(4-Methoxy-3-pyridyl)-5,7-dimethyl-6-quinolyl]phenyl]methyl]morpholine
CID 126593958
6,7-Dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
CID 74539000
8,9-Dimethoxybenzo[c][1,8]phenanthroline
CID 10424307
N,N-bis[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
CID 162657760
N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine)
CID 72199317
10-(6,7-Dimethoxy-1-isoquinolinyl)-1,2-dimethoxy-9-anthrylamine
CID 366231
1,3-Bis(4-quinolyl)-2-(2,5-dimethoxyphenyl)propane
CID 378782

Frequently Asked Questions

What is the IUPAC name of 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?
The IUPAC name of 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene (CID 91543223) is 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene.
What is the SMILES notation for 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?
The canonical SMILES for 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene is Cc1ccc2ccc3ccc(-c4ccncc4)c4c3c2[n+]1CO4.c1ccc(-c2ccc3ccc4cc5ccccc5[n+]5c4c3c2OC5)cc1.
What is the InChIKey of 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?
The InChIKey is DVPKYZZHQBBJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C20H15N2O/c1-2-6-16(7-3-1)20-13-12-17-10-11-19-14-18-8-4-5-9-21(18)25-15-26-24(20)22(17)23(19)25;1-13-2-3-16-5-4-15-6-7-17(14-8-10-21-11-9-14)20-18(15)19(16)22(13)12-23-20/h1-14H,15H2;2-11H,12H2,1H3/q2*+1.
What are the key properties of 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene?
14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene has a molecular weight of 633.75 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5-pyridin-4-yl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;15-phenyl-17-oxa-1-azoniapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15-nonaene is sourced from PubChem (CID 91543223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).