15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C30H31N2O+ — CID 164722517

IUPAC15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)ccc3c1)-c1c(c(CC(C)C)c3ccccc3c1C)O2
InChIInChI=1S/C30H31N2O/c1-18(2)14-24-23-11-9-8-10-22(23)19(3)26-28-27-21(12-13-32(28)7)15-20(17-30(4,5)31-6)16-25(27)33-29(24)26/h8-13,15-16,18H,14,17H2,1-5,7H3/q+1
InChIKeyQUWVNBFAFUHQCY-UHFFFAOYSA-N
MW435.59 g/mol
LogP7.34
Rot. Bonds4

About 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722517) has the molecular formula C30H31N2O+ and a molecular weight of 435.59 g/mol. Its IUPAC name is 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID164722517
Molecular FormulaC30H31N2O+
Molecular Weight435.59 g/mol
Exact Mass435.24
IUPAC Name15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILES[C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)ccc3c1)-c1c(c(CC(C)C)c3ccccc3c1C)O2
InChIInChI=1S/C30H31N2O/c1-18(2)14-24-23-11-9-8-10-22(23)19(3)26-28-27-21(12-13-32(28)7)15-20(17-30(4,5)31-6)16-25(27)33-29(24)26/h8-13,15-16,18H,14,17H2,1-5,7H3/q+1
InChIKeyQUWVNBFAFUHQCY-UHFFFAOYSA-N
XLogP7.34
TPSA17.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene with MolForge

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Related Compounds

[15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-12-oxa-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-decaen-7-yl]-trimethylsilane
CID 164723474
10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733766
15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-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 164722233
[3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-yl]-trimethylsilane
CID 164722400
15-cyclopentyl-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-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 164722888
18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733328
18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-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 166496801
3,10,20-trimethyl-6,15-bis(2-methylpropyl)-12-oxa-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 164723283
3,10,20-trimethyl-7,15-bis(2-methylpropyl)-12-oxa-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 164722054
14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 164722371
3,24-dimethyl-10-(2-methylpropyl)-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168732332
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733586

Frequently Asked Questions

What is the IUPAC name of 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-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 164722517) is 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is [C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)ccc3c1)-c1c(c(CC(C)C)c3ccccc3c1C)O2.
What is the InChIKey of 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is QUWVNBFAFUHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O/c1-18(2)14-24-23-11-9-8-10-22(23)19(3)26-28-27-21(12-13-32(28)7)15-20(17-30(4,5)31-6)16-25(27)33-29(24)26/h8-13,15-16,18H,14,17H2,1-5,7H3/q+1.
What are the key properties of 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 435.59 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-isocyano-2-methylpropyl)-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).