1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium

C46H44N2O+2 — CID 168787623

IUPAC1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
SMILESCc1ccccc1C(C)(C)c1cccc(CC(C)(c2c(C)ccc3c2oc2c3ccc3ccc4ccccc4c32)c2cccc[n+]2C)[n+]1C
InChIInChI=1S/C46H44N2O/c1-30-15-8-11-19-38(30)45(3,4)39-21-14-17-34(48(39)7)29-46(5,40-20-12-13-28-47(40)6)42-31(2)22-26-37-36-27-25-33-24-23-32-16-9-10-18-35(32)41(33)43(36)49-44(37)42/h8-28H,29H2,1-7H3/q+2
InChIKeyDTBJMSNDTLAOHG-UHFFFAOYSA-N
MW640.87 g/mol
LogP10.03
Rot. Bonds6

About 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium

1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium (PubChem CID 168787623) has the molecular formula C46H44N2O+2 and a molecular weight of 640.87 g/mol. Its IUPAC name is 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
PubChem CID168787623
Molecular FormulaC46H44N2O+2
Molecular Weight640.87 g/mol
Exact Mass640.34
IUPAC Name1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
SMILESCc1ccccc1C(C)(C)c1cccc(CC(C)(c2c(C)ccc3c2oc2c3ccc3ccc4ccccc4c32)c2cccc[n+]2C)[n+]1C
InChIInChI=1S/C46H44N2O/c1-30-15-8-11-19-38(30)45(3,4)39-21-14-17-34(48(39)7)29-46(5,40-20-12-13-28-47(40)6)42-31(2)22-26-37-36-27-25-33-24-23-32-16-9-10-18-35(32)41(33)43(36)49-44(37)42/h8-28H,29H2,1-7H3/q+2
InChIKeyDTBJMSNDTLAOHG-UHFFFAOYSA-N
XLogP10.03
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
methyl-[[1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium-2-yl]methyl]-(2-methylphenyl)-(1-methylpyridin-1-ium-2-yl)silane
CID 168787602
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
CID 159155519
5-tert-butyl-6-methyl-18-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 160733631
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
CID 170902506

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium (CID 168787623) is 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium is Cc1ccccc1C(C)(C)c1cccc(CC(C)(c2c(C)ccc3c2oc2c3ccc3ccc4ccccc4c32)c2cccc[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?
The InChIKey is DTBJMSNDTLAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O/c1-30-15-8-11-19-38(30)45(3,4)39-21-14-17-34(48(39)7)29-46(5,40-20-12-13-28-47(40)6)42-31(2)22-26-37-36-27-25-33-24-23-32-16-9-10-18-35(32)41(33)43(36)49-44(37)42/h8-28H,29H2,1-7H3/q+2.
What are the key properties of 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?
1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium has a molecular weight of 640.87 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-2-(1-methylpyridin-1-ium-2-yl)propyl]-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium is sourced from PubChem (CID 168787623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).