10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

C36H40NO+ — CID 168732776

IUPAC10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C36H40NO/c1-21-10-12-27-28(16-21)22(2)30-32-31-24(14-15-37(32)9)18-25-17-23(19-35(3,4)5)11-13-26(25)33(31)38-34(30)29(27)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1
InChIKeyJAKWEXXYULUHGF-UHFFFAOYSA-N
MW502.72 g/mol
LogP9.54
Rot. Bonds2

About 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732776) has the molecular formula C36H40NO+ and a molecular weight of 502.72 g/mol. Its IUPAC name is 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
PubChem CID168732776
Molecular FormulaC36H40NO+
Molecular Weight502.72 g/mol
Exact Mass502.31
IUPAC Name10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C36H40NO/c1-21-10-12-27-28(16-21)22(2)30-32-31-24(14-15-37(32)9)18-25-17-23(19-35(3,4)5)11-13-26(25)33(31)38-34(30)29(27)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1
InChIKeyJAKWEXXYULUHGF-UHFFFAOYSA-N
XLogP9.54
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene with MolForge

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Related Compounds

17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168733370
17-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168733017
10-(2,2-dimethylpropyl)-3,16,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733762
17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 168732969
10,18-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-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 168733767
19-deuterio-10,15-bis(2,2-dimethylpropyl)-3,6,20-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-decaene
CID 164722533
6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-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 168733676
6,10,16-tris(2,2-dimethylpropyl)-3,14,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168733405
10-(2,2-dimethylpropyl)-3,18,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732542
6,10-bis(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732978
6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-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 164723037
10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
CID 168732785

Frequently Asked Questions

What is the IUPAC name of 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (CID 168732776) is 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3.
What is the InChIKey of 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is JAKWEXXYULUHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40NO/c1-21-10-12-27-28(16-21)22(2)30-32-31-24(14-15-37(32)9)18-25-17-23(19-35(3,4)5)11-13-26(25)33(31)38-34(30)29(27)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1.
What are the key properties of 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 502.72 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).