10-(cyclopentylmethyl)-3,20-dimethyl-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

C27H26NO+ — CID 166053990

IUPAC10-(cyclopentylmethyl)-3,20-dimethyl-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
SMILESCc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccccc2[n+]1C)O3
InChIInChI=1S/C27H26NO/c1-17-14-15-19-10-7-13-23-25(19)24(17)26-27(29-23)21(16-18-8-3-4-9-18)20-11-5-6-12-22(20)28(26)2/h5-7,10-15,18H,3-4,8-9,16H2,1-2H3/q+1
InChIKeyPFYKVYOLDBTHKO-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.63
Rot. Bonds2

About 10-(cyclopentylmethyl)-3,20-dimethyl-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

10-(cyclopentylmethyl)-3,20-dimethyl-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 (PubChem CID 166053990) has the molecular formula C27H26NO+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 10-(cyclopentylmethyl)-3,20-dimethyl-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.

Molecular Properties

Compound Name10-(cyclopentylmethyl)-3,20-dimethyl-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
PubChem CID166053990
Molecular FormulaC27H26NO+
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Name10-(cyclopentylmethyl)-3,20-dimethyl-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
SMILESCc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccccc2[n+]1C)O3
InChIInChI=1S/C27H26NO/c1-17-14-15-19-10-7-13-23-25(19)24(17)26-27(29-23)21(16-18-8-3-4-9-18)20-11-5-6-12-22(20)28(26)2/h5-7,10-15,18H,3-4,8-9,16H2,1-2H3/q+1
InChIKeyPFYKVYOLDBTHKO-UHFFFAOYSA-N
XLogP6.63
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166054181
9-(cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053137
10-fluoro-3,20-dimethyl-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 166054751
10-cyclopentyl-8-deuterio-3,20-dimethyl-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 166053271
N,N,3,20-tetramethyl-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-decaen-10-amine
CID 166053366
14-(2,2-dimethylpropyl)-3,24-dimethyl-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(24),2,4(13),5,7,9,11,14,17,19,21(25),22-dodecaene
CID 166054023
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
3,20-dimethyl-10-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054333
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
3,19,20-trimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 166054635
8-carbazol-9-yl-3,20-dimethyl-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 171458885
9-fluoro-3,19-dimethyl-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 166053733

Frequently Asked Questions

What is the IUPAC name of 10-(cyclopentylmethyl)-3,20-dimethyl-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?
The IUPAC name of 10-(cyclopentylmethyl)-3,20-dimethyl-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 166053990) is 10-(cyclopentylmethyl)-3,20-dimethyl-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.
What is the SMILES notation for 10-(cyclopentylmethyl)-3,20-dimethyl-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?
The canonical SMILES for 10-(cyclopentylmethyl)-3,20-dimethyl-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 is Cc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccccc2[n+]1C)O3.
What is the InChIKey of 10-(cyclopentylmethyl)-3,20-dimethyl-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?
The InChIKey is PFYKVYOLDBTHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO/c1-17-14-15-19-10-7-13-23-25(19)24(17)26-27(29-23)21(16-18-8-3-4-9-18)20-11-5-6-12-22(20)28(26)2/h5-7,10-15,18H,3-4,8-9,16H2,1-2H3/q+1.
What are the key properties of 10-(cyclopentylmethyl)-3,20-dimethyl-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?
10-(cyclopentylmethyl)-3,20-dimethyl-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 has a molecular weight of 380.51 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopentylmethyl)-3,20-dimethyl-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 is sourced from PubChem (CID 166053990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).