ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C34H47BN3O+ — CID 158880218

IUPACethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC.CC.CC.CC.COc1cccc(N2B3c4ccccc4-c4ccccc4N3c3ccc[n+](C)c32)c1C
InChIInChI=1S/C26H23BN3O.4C2H6/c1-18-22(14-8-16-25(18)31-3)30-26-24(15-9-17-28(26)2)29-23-13-7-5-11-20(23)19-10-4-6-12-21(19)27(29)30;4*1-2/h4-17H,1-3H3;4*1-2H3/q+1;;;;
InChIKeyBHOLVLUOWKEFJQ-UHFFFAOYSA-N
MW524.58 g/mol
LogP8.60
Rot. Bonds2

About ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 158880218) has the molecular formula C34H47BN3O+ and a molecular weight of 524.58 g/mol. Its IUPAC name is ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Nameethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
PubChem CID158880218
Molecular FormulaC34H47BN3O+
Molecular Weight524.58 g/mol
Exact Mass524.38
IUPAC Nameethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC.CC.CC.CC.COc1cccc(N2B3c4ccccc4-c4ccccc4N3c3ccc[n+](C)c32)c1C
InChIInChI=1S/C26H23BN3O.4C2H6/c1-18-22(14-8-16-25(18)31-3)30-26-24(15-9-17-28(26)2)29-23-13-7-5-11-20(23)19-10-4-6-12-21(19)27(29)30;4*1-2/h4-17H,1-3H3;4*1-2H3/q+1;;;;
InChIKeyBHOLVLUOWKEFJQ-UHFFFAOYSA-N
XLogP8.60
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

19-methyl-21-(1,4,5-trimethylpyridin-1-ium-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 160579543
12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156623220
20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
CID 164757536
1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
CID 102458944
(2R)-1-(3-methoxy-2-methylphenyl)-2-methyl-3-phenyl-2H-imidazole
CID 138671010
2-(2-methoxy-6-methylphenyl)isoindole-1,3-dione
CID 622512
4-methoxy-6-phenyl-5H-benzo[c][1,2]benzazaborinine
CID 91740992
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
5-chloro-1-(2-methoxyphenyl)-3-methylpyrazole
CID 66021210
1-(2-methoxyphenyl)-3-methyl-1,2,4-triazole
CID 70266988
5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
CID 144588184
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
CID 171436488

Frequently Asked Questions

What is the IUPAC name of ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The IUPAC name of ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 158880218) is ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is CC.CC.CC.CC.COc1cccc(N2B3c4ccccc4-c4ccccc4N3c3ccc[n+](C)c32)c1C.
What is the InChIKey of ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The InChIKey is BHOLVLUOWKEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BN3O.4C2H6/c1-18-22(14-8-16-25(18)31-3)30-26-24(15-9-17-28(26)2)29-23-13-7-5-11-20(23)19-10-4-6-12-21(19)27(29)30;4*1-2/h4-17H,1-3H3;4*1-2H3/q+1;;;;.
What are the key properties of ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 524.58 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 158880218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).