14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene

C30H33N2OS+ — CID 166053843

IUPAC14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
SMILES[C-]#[N+]C(C)(C)Cc1c2c([n+](C)c3ccsc13)-c1c(C)c(C)cc3cc(CC(C)(C)C)cc(c13)O2
InChIInChI=1S/C30H33N2OS/c1-17-12-20-13-19(15-29(3,4)5)14-23-25(20)24(18(17)2)26-27(33-23)21(16-30(6,7)31-8)28-22(32(26)9)10-11-34-28/h10-14H,15-16H2,1-7,9H3/q+1
InChIKeyMITUAXBKQNBPPL-UHFFFAOYSA-N
MW469.67 g/mol
LogP8.10
Rot. Bonds3

About 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene

14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene (PubChem CID 166053843) has the molecular formula C30H33N2OS+ and a molecular weight of 469.67 g/mol. Its IUPAC name is 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
PubChem CID166053843
Molecular FormulaC30H33N2OS+
Molecular Weight469.67 g/mol
Exact Mass469.23
IUPAC Name14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
SMILES[C-]#[N+]C(C)(C)Cc1c2c([n+](C)c3ccsc13)-c1c(C)c(C)cc3cc(CC(C)(C)C)cc(c13)O2
InChIInChI=1S/C30H33N2OS/c1-17-12-20-13-19(15-29(3,4)5)14-23-25(20)24(18(17)2)26-27(33-23)21(16-30(6,7)31-8)28-22(32(26)9)10-11-34-28/h10-14H,15-16H2,1-7,9H3/q+1
InChIKeyMITUAXBKQNBPPL-UHFFFAOYSA-N
XLogP8.10
TPSA17.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene with MolForge

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Related Compounds

10,15-bis(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-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 166053129
14-(2,2-dimethylpropyl)-3,18,19-trimethyl-9-(2-methylpropyl)-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166054033
10-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-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 166053584
15-(2,2-dimethylpropyl)-8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-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 166053359
9-cyclopentyl-3,18,19-trimethyl-14-(2-methylpropyl)-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166053415
15-(2,2-dimethylpropyl)-8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053877
6-tert-butyl-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054162
15-(2,2-dimethylpropyl)-3,8,19,20-tetramethyl-12-oxa-10-aza-3-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 166053917
10-(2,2-dimethylpropyl)-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166053340
8-tert-butyl-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053921
11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053241
8-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-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 166053639

Frequently Asked Questions

What is the IUPAC name of 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The IUPAC name of 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene (CID 166053843) is 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene.
What is the SMILES notation for 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The canonical SMILES for 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene is [C-]#[N+]C(C)(C)Cc1c2c([n+](C)c3ccsc13)-c1c(C)c(C)cc3cc(CC(C)(C)C)cc(c13)O2.
What is the InChIKey of 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The InChIKey is MITUAXBKQNBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2OS/c1-17-12-20-13-19(15-29(3,4)5)14-23-25(20)24(18(17)2)26-27(33-23)21(16-30(6,7)31-8)28-22(32(26)9)10-11-34-28/h10-14H,15-16H2,1-7,9H3/q+1.
What are the key properties of 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene has a molecular weight of 469.67 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,2-dimethylpropyl)-9-(2-isocyano-2-methylpropyl)-3,18,19-trimethyl-11-oxa-7-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).