2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide

C30H34N2O2P+ — CID 171770323

IUPAC2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C
InChIInChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1
InChIKeyDKKXHCMFLJLZGB-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.27
Rot. Bonds3

About 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide

2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide (PubChem CID 171770323) has the molecular formula C30H34N2O2P+ and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide.

Molecular Properties

Compound Name2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
PubChem CID171770323
Molecular FormulaC30H34N2O2P+
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide
SMILESCCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C
InChIInChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1
InChIKeyDKKXHCMFLJLZGB-UHFFFAOYSA-N
XLogP3.27
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide
CID 171770358
methane;1-methyl-3,4-dihydro-2H-quinoline
CID 158932753
ethyl 2-[(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]acetate
CID 110485909
2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
7-chloro-1-methyl-6-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-quinoline
CID 145090483
[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-(2,2,6,20-tetramethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid;methane
CID 160953149
13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
CID 158277276
2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate
CID 102601944
magnesium;8-[bis(prop-2-enyl)amino]-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-5-one;1,3-dimethylbenzene-2-ide;5-(2,6-dimethylphenyl)-1,10,10-trimethyl-N,N-bis(prop-2-enyl)-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-amine;5-(2,6-dimethylphenyl)-1,10,10-trimethyl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-amine;methane;N-methyl-4-[[1,10,10-trimethyl-5-(2-methylphenyl)-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-8-yl]diazenyl]aniline;tris(2,2,2-trifluoroacetate);bromide
CID 162192025
ethane;1-methyl-3,4-dihydro-2H-quinoline
CID 91236662
3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid
CID 170936974
ethane;6-(1-ethylpyrazol-4-yl)-1,7-dimethyl-3,4-dihydro-2H-quinoline
CID 176986429

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The IUPAC name of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide (CID 171770323) is 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide.
What is the SMILES notation for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The canonical SMILES for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide is CCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4)CCCN3C.
What is the InChIKey of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
The InChIKey is DKKXHCMFLJLZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2P/c1-5-34-35(33)28-18-26-21(11-8-14-31(26)3)16-24(28)30(23-13-7-6-10-20(23)2)25-17-22-12-9-15-32(4)27(22)19-29(25)35/h6-7,10,13,16-19H,5,8-9,11-12,14-15H2,1-4H3/q+1.
What are the key properties of 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide?
2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide has a molecular weight of 485.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6,20-dimethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene 2-oxide is sourced from PubChem (CID 171770323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).