2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C46H38N4O2+2 — CID 123137670

IUPAC2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4c(c(-c5ccc6ccc[n+](CC)c6c5OC)c5ccccc35)C=CC3=C(c5cncnc5)C=CCC34)ccc3ccc[n+]1c23
InChIInChI=1S/C46H38N4O2/c1-4-39-50-24-10-12-29-18-20-38(46(52-39)44(29)50)42-35-14-7-6-13-34(35)40(37-19-17-28-11-9-23-49(5-2)43(28)45(37)51-3)36-22-21-32-31(30-25-47-27-48-26-30)15-8-16-33(32)41(36)42/h6-15,17-27,33,39H,4-5,16H2,1-3H3/q+2
InChIKeyRRGYPRBVONBOLP-UHFFFAOYSA-N
MW678.84 g/mol
LogP9.70
Rot. Bonds6

About 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123137670) has the molecular formula C46H38N4O2+2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID123137670
Molecular FormulaC46H38N4O2+2
Molecular Weight678.84 g/mol
Exact Mass678.30
IUPAC Name2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4c(c(-c5ccc6ccc[n+](CC)c6c5OC)c5ccccc35)C=CC3=C(c5cncnc5)C=CCC34)ccc3ccc[n+]1c23
InChIInChI=1S/C46H38N4O2/c1-4-39-50-24-10-12-29-18-20-38(46(52-39)44(29)50)42-35-14-7-6-13-34(35)40(37-19-17-28-11-9-23-49(5-2)43(28)45(37)51-3)36-22-21-32-31(30-25-47-27-48-26-30)15-8-16-33(32)41(36)42/h6-15,17-27,33,39H,4-5,16H2,1-3H3/q+2
InChIKeyRRGYPRBVONBOLP-UHFFFAOYSA-N
XLogP9.70
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

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6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
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6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethyl)-4H-benzo[b]imidazo[1,5-d][1,4]oxazine
CID 46900457
(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine
CID 46900614
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CID 12849783
8-(Imidazo[1,2-a]pyrimidin-2-ylmethoxy)quinoline
CID 708799
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CID 118707956
1-Methyl-3-[3-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707957
1-Methyl-3-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707961
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123137670) is 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC1Oc2c(-c3c4c(c(-c5ccc6ccc[n+](CC)c6c5OC)c5ccccc35)C=CC3=C(c5cncnc5)C=CCC34)ccc3ccc[n+]1c23.
What is the InChIKey of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is RRGYPRBVONBOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O2/c1-4-39-50-24-10-12-29-18-20-38(46(52-39)44(29)50)42-35-14-7-6-13-34(35)40(37-19-17-28-11-9-23-49(5-2)43(28)45(37)51-3)36-22-21-32-31(30-25-47-27-48-26-30)15-8-16-33(32)41(36)42/h6-15,17-27,33,39H,4-5,16H2,1-3H3/q+2.
What are the key properties of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 678.84 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-pyrimidin-5-yl-1,12b-dihydrobenzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123137670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).