1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium

C26H20NO2+ — CID 153418131

IUPAC1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c2oc3cc4c(cc3c12)oc1ccccc14
InChIInChI=1S/C26H20NO2/c1-15-12-16(2)25(20-9-6-7-11-27(20)3)26-24(15)19-14-22-18(13-23(19)29-26)17-8-4-5-10-21(17)28-22/h4-14H,1-3H3/q+1/i1D3
InChIKeyMPZRAPKTAZRRHL-FIBGUPNXSA-N
MW381.47 g/mol
LogP6.59
Rot. Bonds2

About 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium

1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium (PubChem CID 153418131) has the molecular formula C26H20NO2+ and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
PubChem CID153418131
Molecular FormulaC26H20NO2+
Molecular Weight381.47 g/mol
Exact Mass381.17
IUPAC Name1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c2oc3cc4c(cc3c12)oc1ccccc14
InChIInChI=1S/C26H20NO2/c1-15-12-16(2)25(20-9-6-7-11-27(20)3)26-24(15)19-14-22-18(13-23(19)29-26)17-8-4-5-10-21(17)28-22/h4-14H,1-3H3/q+1/i1D3
InChIKeyMPZRAPKTAZRRHL-FIBGUPNXSA-N
XLogP6.59
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium (CID 153418131) is 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)c2oc3cc4c(cc3c12)oc1ccccc14.
What is the InChIKey of 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium?
The InChIKey is MPZRAPKTAZRRHL-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H20NO2/c1-15-12-16(2)25(20-9-6-7-11-27(20)3)26-24(15)19-14-22-18(13-23(19)29-26)17-8-4-5-10-21(17)28-22/h4-14H,1-3H3/q+1/i1D3.
What are the key properties of 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium?
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium has a molecular weight of 381.47 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium is sourced from PubChem (CID 153418131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).