3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

C23H22N3+ — CID 123676680

IUPAC3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccnc2c3c(C(C)C)cccc3c3c4ccccc4n(C)[n+]3c12
InChIInChI=1S/C23H22N3/c1-14(2)16-9-7-10-18-20(16)21-22(15(3)12-13-24-21)26-23(18)17-8-5-6-11-19(17)25(26)4/h5-14H,1-4H3/q+1
InChIKeyWYEOXBYYEODQHW-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.05
Rot. Bonds1

About 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 123676680) has the molecular formula C23H22N3+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID123676680
Molecular FormulaC23H22N3+
Molecular Weight340.45 g/mol
Exact Mass340.18
IUPAC Name3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccnc2c3c(C(C)C)cccc3c3c4ccccc4n(C)[n+]3c12
InChIInChI=1S/C23H22N3/c1-14(2)16-9-7-10-18-20(16)21-22(15(3)12-13-24-21)26-23(18)17-8-5-6-11-19(17)25(26)4/h5-14H,1-4H3/q+1
InChIKeyWYEOXBYYEODQHW-UHFFFAOYSA-N
XLogP5.05
TPSA21.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3,21-dimethyl-17,18-di(propan-2-yl)-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
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9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123182540
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14,17-dimethyl-6-propan-2-yl-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234759
N-[1-(2-methylphenyl)ethyl]quinolin-8-amine
CID 43191669
2-(4-methylquinolin-8-yl)oxypropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (CID 123676680) is 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is Cc1ccnc2c3c(C(C)C)cccc3c3c4ccccc4n(C)[n+]3c12.
What is the InChIKey of 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is WYEOXBYYEODQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3/c1-14(2)16-9-7-10-18-20(16)21-22(15(3)12-13-24-21)26-23(18)17-8-5-6-11-19(17)25(26)4/h5-14H,1-4H3/q+1.
What are the key properties of 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 340.45 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dimethyl-9-propan-2-yl-6,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 123676680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).