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

C26H28N3+ — CID 123506275

IUPAC3,21-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
SMILESCc1ccnc2c3ccccc3n3c4cc(C(C)C)c(C(C)C)cc4[n+](C)c3c12
InChIInChI=1S/C26H28N3/c1-15(2)19-13-22-23(14-20(19)16(3)4)29-21-10-8-7-9-18(21)25-24(26(29)28(22)6)17(5)11-12-27-25/h7-16H,1-6H3/q+1
InChIKeyUSIDUMYSGZNMEK-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.17
Rot. Bonds2

About 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

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 (PubChem CID 123506275) has the molecular formula C26H28N3+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,21-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
PubChem CID123506275
Molecular FormulaC26H28N3+
Molecular Weight382.53 g/mol
Exact Mass382.23
IUPAC Name3,21-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
SMILESCc1ccnc2c3ccccc3n3c4cc(C(C)C)c(C(C)C)cc4[n+](C)c3c12
InChIInChI=1S/C26H28N3/c1-15(2)19-13-22-23(14-20(19)16(3)4)29-21-10-8-7-9-18(21)25-24(26(29)28(22)6)17(5)11-12-27-25/h7-16H,1-6H3/q+1
InChIKeyUSIDUMYSGZNMEK-UHFFFAOYSA-N
XLogP6.17
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.17
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 123506275) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnc2c3ccccc3n3c4cc(C(C)C)c(C(C)C)cc4[n+](C)c3c12.
What is the InChIKey of 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?
The InChIKey is USIDUMYSGZNMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3/c1-15(2)19-13-22-23(14-20(19)16(3)4)29-21-10-8-7-9-18(21)25-24(26(29)28(22)6)17(5)11-12-27-25/h7-16H,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 382.53 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).