1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium

C28H22NO+ — CID 159882265

IUPAC1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4ccc5ccccc5c4cc23)c1
InChIInChI=1S/C28H22NO/c1-17-12-13-29(3)25(14-17)27-18(2)8-11-22-24-16-23-20(15-26(24)30-28(22)27)10-9-19-6-4-5-7-21(19)23/h4-16H,1-3H3/q+1
InChIKeyUMOYZXDDGJFUHE-UHFFFAOYSA-N
MW388.49 g/mol
LogP7.00
Rot. Bonds1

About 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium

1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium (PubChem CID 159882265) has the molecular formula C28H22NO+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
PubChem CID159882265
Molecular FormulaC28H22NO+
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4ccc5ccccc5c4cc23)c1
InChIInChI=1S/C28H22NO/c1-17-12-13-29(3)25(14-17)27-18(2)8-11-22-24-16-23-20(15-26(24)30-28(22)27)10-9-19-6-4-5-7-21(19)23/h4-16H,1-3H3/q+1
InChIKeyUMOYZXDDGJFUHE-UHFFFAOYSA-N
XLogP7.00
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 57.00
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'}

Analyze 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium with MolForge

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Related Compounds

1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
CID 155648722
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 156661769
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570631
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 170517352
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium (CID 159882265) is 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4ccc5ccccc5c4cc23)c1.
What is the InChIKey of 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?
The InChIKey is UMOYZXDDGJFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO/c1-17-12-13-29(3)25(14-17)27-18(2)8-11-22-24-16-23-20(15-26(24)30-28(22)27)10-9-19-6-4-5-7-21(19)23/h4-16H,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium has a molecular weight of 388.49 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 159882265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).