15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C24H21N4+ — CID 164722942

IUPAC15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILES[C-]#[N+]Cc1cc2c3c([n+](C)cnc3c1)-c1c(c(C)c3ccccc3c1C)N2C
InChIInChI=1S/C24H21N4/c1-14-17-8-6-7-9-18(17)15(2)23-21(14)24-22-19(26-13-27(24)4)10-16(12-25-3)11-20(22)28(23)5/h6-11,13H,12H2,1-2,4-5H3/q+1
InChIKeyJZNBPWREIWQAPT-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.00
Rot. Bonds1

About 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164722942) has the molecular formula C24H21N4+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID164722942
Molecular FormulaC24H21N4+
Molecular Weight365.46 g/mol
Exact Mass365.18
IUPAC Name15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILES[C-]#[N+]Cc1cc2c3c([n+](C)cnc3c1)-c1c(c(C)c3ccccc3c1C)N2C
InChIInChI=1S/C24H21N4/c1-14-17-8-6-7-9-18(17)15(2)23-21(14)24-22-19(26-13-27(24)4)10-16(12-25-3)11-20(22)28(23)5/h6-11,13H,12H2,1-2,4-5H3/q+1
InChIKeyJZNBPWREIWQAPT-UHFFFAOYSA-N
XLogP5.00
TPSA24.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722483
6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene
CID 164722163
15-cyclopentyl-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722515
15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164723257
15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722258
3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722862
2-(3,10,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)acetonitrile
CID 164723066
15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164723552
15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723560
10,15-ditert-butyl-3,20-dimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722134
trimethyl-(3,8,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-15-yl)silane
CID 164723250
16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
CID 164723218

Frequently Asked Questions

What is the IUPAC name of 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164722942) is 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is [C-]#[N+]Cc1cc2c3c([n+](C)cnc3c1)-c1c(c(C)c3ccccc3c1C)N2C.
What is the InChIKey of 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is JZNBPWREIWQAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N4/c1-14-17-8-6-7-9-18(17)15(2)23-21(14)24-22-19(26-13-27(24)4)10-16(12-25-3)11-20(22)28(23)5/h6-11,13H,12H2,1-2,4-5H3/q+1.
What are the key properties of 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 365.46 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(isocyanomethyl)-3,10,12,20-tetramethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164722942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).