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

C31H30NO+ — CID 168733017

IUPAC17-(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
SMILESCc1ccc2cc3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C31H30NO/c1-18-7-9-21-16-26-27(19(2)25(21)13-18)29-28-22(11-12-32(29)6)15-23-14-20(17-31(3,4)5)8-10-24(23)30(28)33-26/h7-16H,17H2,1-6H3/q+1
InChIKeyGLLHPFXGQSHVMH-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.95
Rot. Bonds1

About 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

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 (PubChem CID 168733017) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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 CID168733017
Molecular FormulaC31H30NO+
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name17-(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
SMILESCc1ccc2cc3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3
InChIInChI=1S/C31H30NO/c1-18-7-9-21-16-26-27(19(2)25(21)13-18)29-28-22(11-12-32(29)6)15-23-14-20(17-31(3,4)5)8-10-24(23)30(28)33-26/h7-16H,17H2,1-6H3/q+1
InChIKeyGLLHPFXGQSHVMH-UHFFFAOYSA-N
XLogP7.95
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cc3c(c(C)c2c1)-c1c2c(c4ccc(CC(C)(C)C)cc4cc2cc[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is GLLHPFXGQSHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-18-7-9-21-16-26-27(19(2)25(21)13-18)29-28-22(11-12-32(29)6)15-23-14-20(17-31(3,4)5)8-10-24(23)30(28)33-26/h7-16H,17H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 432.59 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168733017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).